2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium

C85H99Cl2F2O25S+ — CID 159541953

IUPAC2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium
SMILESCC(F)(F)C(=O)O.O=C(COC12CC3CC(O)(C1)CC(OC(=O)CCl)(C3)C2)OC1C2CC3C(=O)OC1C3C2.O=C(COC12CC3CC(O)(C1)CC(OC(=O)CCl)(C3)C2)OC1C2CC3C(=O)OC1C3C2.O=C(COC12CC3CC(O)(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H27ClO8.C20H26O7.C18H15S.C3H4F2O2/c2*23-6-15(24)31-22-5-11-3-20(27,9-22)8-21(4-11,10-22)28-7-16(25)29-17-12-1-13-14(2-12)19(26)30-18(13)17;21-14(26-15-11-1-12-13(2-11)17(22)27-16(12)15)6-25-20-5-10-3-18(23,8-20)7-19(24,4-10)9-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7/h2*11-14,17-18,27H,1-10H2;10-13,15-16,23-24H,1-9H2;1-15H;1H3,(H,6,7)/q;;;+1;
InChIKeyMEICZFPXJIRNST-UHFFFAOYSA-N
MW1661.67 g/mol
LogP9.17
Rot. Bonds20

About 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium

2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium (PubChem CID 159541953) has the molecular formula C85H99Cl2F2O25S+ and a molecular weight of 1661.67 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium
PubChem CID159541953
Molecular FormulaC85H99Cl2F2O25S+
Molecular Weight1661.67 g/mol
Exact Mass1659.55
IUPAC Name2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium
SMILESCC(F)(F)C(=O)O.O=C(COC12CC3CC(O)(C1)CC(OC(=O)CCl)(C3)C2)OC1C2CC3C(=O)OC1C3C2.O=C(COC12CC3CC(O)(C1)CC(OC(=O)CCl)(C3)C2)OC1C2CC3C(=O)OC1C3C2.O=C(COC12CC3CC(O)(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H27ClO8.C20H26O7.C18H15S.C3H4F2O2/c2*23-6-15(24)31-22-5-11-3-20(27,9-22)8-21(4-11,10-22)28-7-16(25)29-17-12-1-13-14(2-12)19(26)30-18(13)17;21-14(26-15-11-1-12-13(2-11)17(22)27-16(12)15)6-25-20-5-10-3-18(23,8-20)7-19(24,4-10)9-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7/h2*11-14,17-18,27H,1-10H2;10-13,15-16,23-24H,1-9H2;1-15H;1H3,(H,6,7)/q;;;+1;
InChIKeyMEICZFPXJIRNST-UHFFFAOYSA-N
XLogP9.17
TPSA356.31 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.67
LogP ≤ 59.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium with MolForge

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Related Compounds

1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88946649
CID 158065591
CID 158065591
diphenyliodanium;2-[[2-ethyl-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethyl 2,2-difluoropropanoate;[2-ethyl-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-methyl-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate;bis(tris(4-methylphenyl)sulfanium)
CID 158949875
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 157241948
2-adamantyloxymethyl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 158703331
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethanesulfonic acid
CID 88942514
1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159164780
bis([4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;bis([4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);tris((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 159762765
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 164986973
bis([4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);ethane;(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;bis([4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);tris((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 158580997
lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide
CID 160828946
[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 70661109

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium?
The IUPAC name of 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium (CID 159541953) is 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium.
What is the SMILES notation for 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium?
The canonical SMILES for 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium is CC(F)(F)C(=O)O.O=C(COC12CC3CC(O)(C1)CC(OC(=O)CCl)(C3)C2)OC1C2CC3C(=O)OC1C3C2.O=C(COC12CC3CC(O)(C1)CC(OC(=O)CCl)(C3)C2)OC1C2CC3C(=O)OC1C3C2.O=C(COC12CC3CC(O)(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium?
The InChIKey is MEICZFPXJIRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27ClO8.C20H26O7.C18H15S.C3H4F2O2/c2*23-6-15(24)31-22-5-11-3-20(27,9-22)8-21(4-11,10-22)28-7-16(25)29-17-12-1-13-14(2-12)19(26)30-18(13)17;21-14(26-15-11-1-12-13(2-11)17(22)27-16(12)15)6-25-20-5-10-3-18(23,8-20)7-19(24,4-10)9-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(4,5)2(6)7/h2*11-14,17-18,27H,1-10H2;10-13,15-16,23-24H,1-9H2;1-15H;1H3,(H,6,7)/q;;;+1;.
What are the key properties of 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium?
2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium has a molecular weight of 1661.67 g/mol, XLogP of 9.17, 20 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropanoic acid;bis((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl]oxy]acetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[(3,5-dihydroxy-1-adamantyl)oxy]acetate;triphenylsulfanium is sourced from PubChem (CID 159541953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).