2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C108H121F7O12S4+2 — CID 162144234

IUPAC2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(C)(F)F)[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.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33F3O4S2.C28H40F2O5.C18H13S.C18H15S.C15H20F2O3/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15/h7-18,26H,19H2,1-6H3;15-17,19-21,25H,6-14H2,1-5H3;1-13H;1-15H;8-11H,3-7H2,1-2H3/q;;2*+1;/t;15?,16?,17-,19+,20-,21-,25-,26-,27+;;;/m.0.../s1
InChIKeyZKIJRUZLDXXRSN-MLGYZWNXSA-N
MW1872.40 g/mol
LogP26.29
Rot. Bonds20

About 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 162144234) has the molecular formula C108H121F7O12S4+2 and a molecular weight of 1872.40 g/mol. Its IUPAC name is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
PubChem CID162144234
Molecular FormulaC108H121F7O12S4+2
Molecular Weight1872.40 g/mol
Exact Mass1870.76
IUPAC Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(C)(F)F)[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.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33F3O4S2.C28H40F2O5.C18H13S.C18H15S.C15H20F2O3/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15/h7-18,26H,19H2,1-6H3;15-17,19-21,25H,6-14H2,1-5H3;1-13H;1-15H;8-11H,3-7H2,1-2H3/q;;2*+1;/t;15?,16?,17-,19+,20-,21-,25-,26-,27+;;;/m.0.../s1
InChIKeyZKIJRUZLDXXRSN-MLGYZWNXSA-N
XLogP26.29
TPSA187.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.40
LogP ≤ 526.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
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-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] 4-oxoadamantane-1-carboxylate
CID 140272255
[4-[5-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(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]pentanoate
CID 140636022
[4-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(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]pentanoate
CID 140636025

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 162144234) is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(CCC(=O)OC(C)C(C)(F)F)[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.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is ZKIJRUZLDXXRSN-MLGYZWNXSA-N. The full InChI is InChI=1S/C29H33F3O4S2.C28H40F2O5.C18H13S.C18H15S.C15H20F2O3/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-15(6-9-24(34)35-16(2)28(5,29)30)19-7-8-20-25-21(14-23(33)27(19,20)4)26(3)11-10-18(31)12-17(26)13-22(25)32;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15/h7-18,26H,19H2,1-6H3;15-17,19-21,25H,6-14H2,1-5H3;1-13H;1-15H;8-11H,3-7H2,1-2H3/q;;2*+1;/t;15?,16?,17-,19+,20-,21-,25-,26-,27+;;;/m.0.../s1.
What are the key properties of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 1872.40 g/mol, XLogP of 26.29, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 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]pentanoate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 162144234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).