1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite

C101H119F2O29S3-5 — CID 158307661

IUPAC1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite
SMILESCCOC(=O)C1C(OC(=O)c2cc(C)cc(C)c2C)CC(OC(=O)c2cc(C)cc(C)c2C)CC1OC(=O)c1cc(C)cc(C)c1C.CCOC(=O)C1CC(OC(=O)c2cc(C)cc(C)c2C)CC(OC(=O)c2cc(C)cc(C)c2C)C1.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.O=S([O-])[O-].O=S([O-])[O-]
InChIInChI=1S/C39H46O8.C33H38F2O9S.C29H36O6.2H2O3S/c1-11-44-39(43)35-33(46-37(41)31-16-21(3)13-24(6)27(31)9)18-29(45-36(40)30-15-20(2)12-23(5)26(30)8)19-34(35)47-38(42)32-17-22(4)14-25(7)28(32)10;1-18-9-21(4)22(5)25(10-18)27(36)43-31-12-24-11-30(14-31,29(38)42-17-33(34,35)45(39,40)41)15-32(13-24,16-31)44-28(37)26-20(3)8-7-19(2)23(26)6;1-8-33-27(30)22-13-23(34-28(31)25-11-16(2)9-18(4)20(25)6)15-24(14-22)35-29(32)26-12-17(3)10-19(5)21(26)7;2*1-4(2)3/h12-17,29,33-35H,11,18-19H2,1-10H3;7-10,24H,11-17H2,1-6H3,(H,39,40,41);9-12,22-24H,8,13-15H2,1-7H3;2*(H2,1,2,3)/p-5
InChIKeyLVHSVLNPBARSBE-UHFFFAOYSA-I
MW1931.23 g/mol
LogP16.75
Rot. Bonds22

About 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite

1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite (PubChem CID 158307661) has the molecular formula C101H119F2O29S3-5 and a molecular weight of 1931.23 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite
PubChem CID158307661
Molecular FormulaC101H119F2O29S3-5
Molecular Weight1931.23 g/mol
Exact Mass1929.70
IUPAC Name1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite
SMILESCCOC(=O)C1C(OC(=O)c2cc(C)cc(C)c2C)CC(OC(=O)c2cc(C)cc(C)c2C)CC1OC(=O)c1cc(C)cc(C)c1C.CCOC(=O)C1CC(OC(=O)c2cc(C)cc(C)c2C)CC(OC(=O)c2cc(C)cc(C)c2C)C1.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.O=S([O-])[O-].O=S([O-])[O-]
InChIInChI=1S/C39H46O8.C33H38F2O9S.C29H36O6.2H2O3S/c1-11-44-39(43)35-33(46-37(41)31-16-21(3)13-24(6)27(31)9)18-29(45-36(40)30-15-20(2)12-23(5)26(30)8)19-34(35)47-38(42)32-17-22(4)14-25(7)28(32)10;1-18-9-21(4)22(5)25(10-18)27(36)43-31-12-24-11-30(14-31,29(38)42-17-33(34,35)45(39,40)41)15-32(13-24,16-31)44-28(37)26-20(3)8-7-19(2)23(26)6;1-8-33-27(30)22-13-23(34-28(31)25-11-16(2)9-18(4)20(25)6)15-24(14-22)35-29(32)26-12-17(3)10-19(5)21(26)7;2*1-4(2)3/h12-17,29,33-35H,11,18-19H2,1-10H3;7-10,24H,11-17H2,1-6H3,(H,39,40,41);9-12,22-24H,8,13-15H2,1-7H3;2*(H2,1,2,3)/p-5
InChIKeyLVHSVLNPBARSBE-UHFFFAOYSA-I
XLogP16.75
TPSA446.58 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.23
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite with MolForge

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Related Compounds

2-[[3-(4-Ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 123700750
3-[2-(1-Adamantyl)acetyl]oxy-2,2-difluoro-4-methylpentanoate;3-benzoyloxy-2,2-difluoro-4-methylpentanoate;3-cyclohexyloxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-(4-methylbenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(4-methylphenyl)sulfonyloxypentanoate;2,2-difluoro-4-methyl-3-(naphthalene-2-carbonyloxy)pentanoate
CID 157099305
CID 157118008
CID 157118008
2-[3,5-Bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 157172499
CID 157261139
CID 157261139
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate
CID 157269362
2-(4-Benzylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-ditert-butylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-di(propan-2-yl)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylpropyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(1-phenylethyl)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(4-propylbenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonate
CID 157312617
CID 157355857
CID 157355857
CID 157355858
CID 157355858
CID 157355859
CID 157355859
3-[2-(1-Adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate
CID 157414109
3-[2-(1-Adamantyl)acetyl]oxy-2,2-difluoro-5-methylhexanoate;3-benzoyloxy-2,2-difluoro-5-methylhexanoate;3-cyclohexyloxy-2,2-difluoro-5-methylhexanoate;2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-5-methylhexanoate;2,2-difluoro-5-methyl-3-(4-methylbenzoyl)oxyhexanoate;2,2-difluoro-5-methyl-3-(4-methylphenyl)sulfonyloxyhexanoate;2,2-difluoro-5-methyl-3-(naphthalene-2-carbonyloxy)hexanoate
CID 157446348

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite?
The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite (CID 158307661) is 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite.
What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite?
The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite is CCOC(=O)C1C(OC(=O)c2cc(C)cc(C)c2C)CC(OC(=O)c2cc(C)cc(C)c2C)CC1OC(=O)c1cc(C)cc(C)c1C.CCOC(=O)C1CC(OC(=O)c2cc(C)cc(C)c2C)CC(OC(=O)c2cc(C)cc(C)c2C)C1.Cc1cc(C)c(C)c(C(=O)OC23CC4CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.O=S([O-])[O-].O=S([O-])[O-].
What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite?
The InChIKey is LVHSVLNPBARSBE-UHFFFAOYSA-I. The full InChI is InChI=1S/C39H46O8.C33H38F2O9S.C29H36O6.2H2O3S/c1-11-44-39(43)35-33(46-37(41)31-16-21(3)13-24(6)27(31)9)18-29(45-36(40)30-15-20(2)12-23(5)26(30)8)19-34(35)47-38(42)32-17-22(4)14-25(7)28(32)10;1-18-9-21(4)22(5)25(10-18)27(36)43-31-12-24-11-30(14-31,29(38)42-17-33(34,35)45(39,40)41)15-32(13-24,16-31)44-28(37)26-20(3)8-7-19(2)23(26)6;1-8-33-27(30)22-13-23(34-28(31)25-11-16(2)9-18(4)20(25)6)15-24(14-22)35-29(32)26-12-17(3)10-19(5)21(26)7;2*1-4(2)3/h12-17,29,33-35H,11,18-19H2,1-10H3;7-10,24H,11-17H2,1-6H3,(H,39,40,41);9-12,22-24H,8,13-15H2,1-7H3;2*(H2,1,2,3)/p-5.
What are the key properties of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite?
1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite has a molecular weight of 1931.23 g/mol, XLogP of 16.75, 22 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;[4-ethoxycarbonyl-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate;[3-ethoxycarbonyl-5-(2,3,5-trimethylbenzoyl)oxycyclohexyl] 2,3,5-trimethylbenzoate;disulfite is sourced from PubChem (CID 158307661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).