2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium

C45H52F2O8S2 — CID 157210166

IUPAC2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38F2O8S.C18H15S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);1-15H/q;+1/p-1/t14?,15?,16-,18+,19-,20-,24-,25-,26+;/m0./s1
InChIKeyARUMFBOPAXXPMX-JOCNJZSQSA-M
MW823.03 g/mol
LogP8.84
Rot. Bonds10

About 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium

2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 157210166) has the molecular formula C45H52F2O8S2 and a molecular weight of 823.03 g/mol. Its IUPAC name is 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID157210166
Molecular FormulaC45H52F2O8S2
Molecular Weight823.03 g/mol
Exact Mass822.31
IUPAC Name2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
SMILESCC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38F2O8S.C18H15S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);1-15H/q;+1/p-1/t14?,15?,16-,18+,19-,20-,24-,25-,26+;/m0./s1
InChIKeyARUMFBOPAXXPMX-JOCNJZSQSA-M
XLogP8.84
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium (CID 157210166) is 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium is CC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is ARUMFBOPAXXPMX-JOCNJZSQSA-M. The full InChI is InChI=1S/C27H38F2O8S.C18H15S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);1-15H/q;+1/p-1/t14?,15?,16-,18+,19-,20-,24-,25-,26+;/m0./s1.
What are the key properties of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium?
2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 823.03 g/mol, XLogP of 8.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 157210166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).