2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid

C139H186F22O87S7 — CID 160874599

IUPAC2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid
SMILESCOCCOCCOCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(F)(F)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(F)(F)C(F)(F)CS(=O)(=O)O.O=C(CCC(F)(F)C(F)(F)CS(=O)(=O)O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCOCCOCCO.O=C(CCC(F)(F)C(F)(F)CS(=O)(=O)O)OC1C2OC(=O)C3C2OC1C3C(=O)OCCOCCOCCO.O=C1OC2C3CC(C2OC(=O)C(F)(F)CS(=O)(=O)O)C(C(=O)OCCOCCOCCO)C13
InChIInChI=1S/C22H30F4O12S.C21H28F4O13S.C21H28F4O12S.C20H26F4O13S.C19H26F2O12S.C18H24F2O13S.C18H24F2O12S/c1-33-4-5-34-6-7-35-8-9-36-19(28)15-12-10-13-16(15)20(29)38-18(13)17(12)37-14(27)2-3-21(23,24)22(25,26)11-39(30,31)32;1-32-4-5-33-6-7-34-8-9-35-18(27)12-13-15-17(38-19(13)28)16(14(12)37-15)36-11(26)2-3-20(22,23)21(24,25)10-39(29,30)31;22-20(23,21(24,25)10-38(30,31)32)2-1-13(27)36-16-11-9-12-15(19(29)37-17(12)16)14(11)18(28)35-8-7-34-6-5-33-4-3-26;21-19(22,20(23,24)9-38(29,30)31)2-1-10(26)35-15-13-11(12-14(36-13)16(15)37-18(12)28)17(27)34-8-7-33-6-5-32-4-3-25;1-28-2-3-29-4-5-30-6-7-31-16(22)12-10-8-11-13(12)17(23)32-14(11)15(10)33-18(24)19(20,21)9-34(25,26)27;1-27-2-3-28-4-5-29-6-7-30-15(21)9-10-12-13(32-16(10)22)14(11(9)31-12)33-17(23)18(19,20)8-34(24,25)26;19-18(20,8-33(25,26)27)17(24)32-14-9-7-10-12(16(23)31-13(10)14)11(9)15(22)30-6-5-29-4-3-28-2-1-21/h12-13,15-18H,2-11H2,1H3,(H,30,31,32);12-17H,2-10H2,1H3,(H,29,30,31);11-12,14-17,26H,1-10H2,(H,30,31,32);11-16,25H,1-9H2,(H,29,30,31);10-15H,2-9H2,1H3,(H,25,26,27);9-14H,2-8H2,1H3,(H,24,25,26);9-14,21H,1-8H2,(H,25,26,27)
InChIKeySMFHUIYIBXRJFW-UHFFFAOYSA-N
MW3891.35 g/mol
LogP-2.75
Rot. Bonds107

About 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid

2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid (PubChem CID 160874599) has the molecular formula C139H186F22O87S7 and a molecular weight of 3891.35 g/mol. Its IUPAC name is 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid
PubChem CID160874599
Molecular FormulaC139H186F22O87S7
Molecular Weight3891.35 g/mol
Exact Mass3888.78
IUPAC Name2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid
SMILESCOCCOCCOCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(F)(F)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(F)(F)C(F)(F)CS(=O)(=O)O.O=C(CCC(F)(F)C(F)(F)CS(=O)(=O)O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCOCCOCCO.O=C(CCC(F)(F)C(F)(F)CS(=O)(=O)O)OC1C2OC(=O)C3C2OC1C3C(=O)OCCOCCOCCO.O=C1OC2C3CC(C2OC(=O)C(F)(F)CS(=O)(=O)O)C(C(=O)OCCOCCOCCO)C13
InChIInChI=1S/C22H30F4O12S.C21H28F4O13S.C21H28F4O12S.C20H26F4O13S.C19H26F2O12S.C18H24F2O13S.C18H24F2O12S/c1-33-4-5-34-6-7-35-8-9-36-19(28)15-12-10-13-16(15)20(29)38-18(13)17(12)37-14(27)2-3-21(23,24)22(25,26)11-39(30,31)32;1-32-4-5-33-6-7-34-8-9-35-18(27)12-13-15-17(38-19(13)28)16(14(12)37-15)36-11(26)2-3-20(22,23)21(24,25)10-39(29,30)31;22-20(23,21(24,25)10-38(30,31)32)2-1-13(27)36-16-11-9-12-15(19(29)37-17(12)16)14(11)18(28)35-8-7-34-6-5-33-4-3-26;21-19(22,20(23,24)9-38(29,30)31)2-1-10(26)35-15-13-11(12-14(36-13)16(15)37-18(12)28)17(27)34-8-7-33-6-5-32-4-3-25;1-28-2-3-29-4-5-30-6-7-31-16(22)12-10-8-11-13(12)17(23)32-14(11)15(10)33-18(24)19(20,21)9-34(25,26)27;1-27-2-3-28-4-5-29-6-7-30-15(21)9-10-12-13(32-16(10)22)14(11(9)31-12)33-17(23)18(19,20)8-34(24,25)26;19-18(20,8-33(25,26)27)17(24)32-14-9-7-10-12(16(23)31-13(10)14)11(9)15(22)30-6-5-29-4-3-28-2-1-21/h12-13,15-18H,2-11H2,1H3,(H,30,31,32);12-17H,2-10H2,1H3,(H,29,30,31);11-12,14-17,26H,1-10H2,(H,30,31,32);11-16,25H,1-9H2,(H,29,30,31);10-15H,2-9H2,1H3,(H,25,26,27);9-14H,2-8H2,1H3,(H,24,25,26);9-14,21H,1-8H2,(H,25,26,27)
InChIKeySMFHUIYIBXRJFW-UHFFFAOYSA-N
XLogP-2.75
TPSA1187.41 Ų
H-Bond Donors10
H-Bond Acceptors80
Rotatable Bonds107
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003891.35
LogP ≤ 5-2.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1080

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154992592
1,1,2,2-tetrafluoro-4-[4-oxo-4-[[5-oxo-9-(1-propan-2-ylcyclopentyl)oxycarbonyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]butanoyl]oxybutane-1-sulfonate
CID 154598390
3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 129106061
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 169012901
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 154598383
4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 156681656
6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 156681644
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
1,1-difluoro-2-[4-[[9-(1-methoxy-2-methylpropoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154992478
2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992659
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid (CID 160874599) is 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid is COCCOCCOCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(F)(F)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C(F)(F)CS(=O)(=O)O.COCCOCCOCCOC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(F)(F)C(F)(F)CS(=O)(=O)O.O=C(CCC(F)(F)C(F)(F)CS(=O)(=O)O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCOCCOCCO.O=C(CCC(F)(F)C(F)(F)CS(=O)(=O)O)OC1C2OC(=O)C3C2OC1C3C(=O)OCCOCCOCCO.O=C1OC2C3CC(C2OC(=O)C(F)(F)CS(=O)(=O)O)C(C(=O)OCCOCCOCCO)C13.
What is the InChIKey of 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid?
The InChIKey is SMFHUIYIBXRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4O12S.C21H28F4O13S.C21H28F4O12S.C20H26F4O13S.C19H26F2O12S.C18H24F2O13S.C18H24F2O12S/c1-33-4-5-34-6-7-35-8-9-36-19(28)15-12-10-13-16(15)20(29)38-18(13)17(12)37-14(27)2-3-21(23,24)22(25,26)11-39(30,31)32;1-32-4-5-33-6-7-34-8-9-35-18(27)12-13-15-17(38-19(13)28)16(14(12)37-15)36-11(26)2-3-20(22,23)21(24,25)10-39(29,30)31;22-20(23,21(24,25)10-38(30,31)32)2-1-13(27)36-16-11-9-12-15(19(29)37-17(12)16)14(11)18(28)35-8-7-34-6-5-33-4-3-26;21-19(22,20(23,24)9-38(29,30)31)2-1-10(26)35-15-13-11(12-14(36-13)16(15)37-18(12)28)17(27)34-8-7-33-6-5-32-4-3-25;1-28-2-3-29-4-5-30-6-7-31-16(22)12-10-8-11-13(12)17(23)32-14(11)15(10)33-18(24)19(20,21)9-34(25,26)27;1-27-2-3-28-4-5-29-6-7-30-15(21)9-10-12-13(32-16(10)22)14(11(9)31-12)33-17(23)18(19,20)8-34(24,25)26;19-18(20,8-33(25,26)27)17(24)32-14-9-7-10-12(16(23)31-13(10)14)11(9)15(22)30-6-5-29-4-3-28-2-1-21/h12-13,15-18H,2-11H2,1H3,(H,30,31,32);12-17H,2-10H2,1H3,(H,29,30,31);11-12,14-17,26H,1-10H2,(H,30,31,32);11-16,25H,1-9H2,(H,29,30,31);10-15H,2-9H2,1H3,(H,25,26,27);9-14H,2-8H2,1H3,(H,24,25,26);9-14,21H,1-8H2,(H,25,26,27).
What are the key properties of 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid?
2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid has a molecular weight of 3891.35 g/mol, XLogP of -2.75, 107 rotatable bonds, 10 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2-difluoro-3-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-3-oxopropane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid;2,2,3,3-tetrafluoro-6-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-6-oxohexane-1-sulfonic acid is sourced from PubChem (CID 160874599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).