2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium

C48H62F2O6S2 — CID 87130500

IUPAC2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC(F)(F)S(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H48F2O6S.C18H15S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(38-27(33)37-18-30(31,32)39(34,35)36)13-15-28(21,4)26(23)14-16-29(24,25)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,34,35,36);1-15H/q;+1/p-1/t20-,22+,23+,24-,25+,26+,28+,29-;/m1./s1
InChIKeyLFMIDPTUMGPGQU-KZJLQYOGSA-M
MW837.15 g/mol
LogP12.47
Rot. Bonds12

About 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium

2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium (PubChem CID 87130500) has the molecular formula C48H62F2O6S2 and a molecular weight of 837.15 g/mol. Its IUPAC name is 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium
PubChem CID87130500
Molecular FormulaC48H62F2O6S2
Molecular Weight837.15 g/mol
Exact Mass836.40
IUPAC Name2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC(F)(F)S(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H48F2O6S.C18H15S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(38-27(33)37-18-30(31,32)39(34,35)36)13-15-28(21,4)26(23)14-16-29(24,25)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,34,35,36);1-15H/q;+1/p-1/t20-,22+,23+,24-,25+,26+,28+,29-;/m1./s1
InChIKeyLFMIDPTUMGPGQU-KZJLQYOGSA-M
XLogP12.47
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.15
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium (CID 87130500) is 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC(F)(F)S(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium?
The InChIKey is LFMIDPTUMGPGQU-KZJLQYOGSA-M. The full InChI is InChI=1S/C30H48F2O6S.C18H15S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(38-27(33)37-18-30(31,32)39(34,35)36)13-15-28(21,4)26(23)14-16-29(24,25)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,34,35,36);1-15H/q;+1/p-1/t20-,22+,23+,24-,25+,26+,28+,29-;/m1./s1.
What are the key properties of 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium?
2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium has a molecular weight of 837.15 g/mol, XLogP of 12.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-1,1-difluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87130500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).