bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate

C44H46F6O8S2 — CID 159175951

IUPACbis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate
SMILESC[C@H](CCC(=O)OCC(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C26H36F2O8S.C18H11F4S/c1-14(4-7-22(32)36-13-26(27,28)37(33,34)35)17-5-6-18-23-19(12-21(31)25(17,18)3)24(2)9-8-16(29)10-15(24)11-20(23)30;19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h14-15,17-19,23H,4-13H2,1-3H3,(H,33,34,35);1-11H/q;+1/p-1/t14-,15?,17-,18?,19?,23?,24+,25-;/m1./s1
InChIKeyKMGWHTUZUNJOFU-OQVIDHAXSA-M
MW880.97 g/mol
LogP9.01
Rot. Bonds10

About bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate

bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 159175951) has the molecular formula C44H46F6O8S2 and a molecular weight of 880.97 g/mol. Its IUPAC name is bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namebis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID159175951
Molecular FormulaC44H46F6O8S2
Molecular Weight880.97 g/mol
Exact Mass880.25
IUPAC Namebis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate
SMILESC[C@H](CCC(=O)OCC(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C26H36F2O8S.C18H11F4S/c1-14(4-7-22(32)36-13-26(27,28)37(33,34)35)17-5-6-18-23-19(12-21(31)25(17,18)3)24(2)9-8-16(29)10-15(24)11-20(23)30;19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h14-15,17-19,23H,4-13H2,1-3H3,(H,33,34,35);1-11H/q;+1/p-1/t14-,15?,17-,18?,19?,23?,24+,25-;/m1./s1
InChIKeyKMGWHTUZUNJOFU-OQVIDHAXSA-M
XLogP9.01
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.97
LogP ≤ 59.01
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 bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-(difluoro(phenylsulfonyl)methyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl pivalate
CID 163297739
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 6,6-difluoro-6-(phenylsulfonyl)hexanoate
CID 163297748
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl 12,12-difluoro-12-(phenylsulfonyl)dodecanoate
CID 163297790
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87118508
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659
[5,5,6,6-Tetrafluoro-6-(triphenyl-lambda4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
CID 87119661
3-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126245
3-(Adamantane-2-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126247
2-[4-(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-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
CID 87130345
2-(3-Cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87130994
2-(3-Cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium
CID 87130995

Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate (CID 159175951) is bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate is C[C@H](CCC(=O)OCC(F)(F)S(=O)(=O)[O-])[C@H]1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.Fc1cc(F)cc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.
What is the InChIKey of bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is KMGWHTUZUNJOFU-OQVIDHAXSA-M. The full InChI is InChI=1S/C26H36F2O8S.C18H11F4S/c1-14(4-7-22(32)36-13-26(27,28)37(33,34)35)17-5-6-18-23-19(12-21(31)25(17,18)3)24(2)9-8-16(29)10-15(24)11-20(23)30;19-12-6-13(20)9-17(8-12)23(16-4-2-1-3-5-16)18-10-14(21)7-15(22)11-18/h14-15,17-19,23H,4-13H2,1-3H3,(H,33,34,35);1-11H/q;+1/p-1/t14-,15?,17-,18?,19?,23?,24+,25-;/m1./s1.
What are the key properties of bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate?
bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 880.97 g/mol, XLogP of 9.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluorophenyl)-phenylsulfanium;2-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 159175951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).