(4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)

C118H136F13NO11S5+2 — CID 159977838

About (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium) (PubChem CID 159977838) has the molecular formula C118H136F13NO11S5+2 and a molecular weight of 2151.69 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)
• PubChem CID: 159977838
• Molecular Formula: C118H136F13NO11S5+2
• Molecular Weight: 2151.69 g/mol
• Exact Mass: 2149.85
• IUPAC Name: (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H40F4O7S.C22H23S.C19H25F3O2.2C18H15S.C13H19F6NO2S/c1-16(4-7-23(35)39-13-12-27(29,30)28(31,32)40(36,37)38)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(33)14-17(25)15-22(24)34;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20/h16-17,19-21,24H,4-15H2,1-3H3,(H,36,37,38);4-17H,1-3H3;9-16H,2-8H2,1H3;2*1-15H;9-10H,2-8H2,1H3/q;+1;;2*+1;/p-1/t16-,17?,19-,20+,21+,24+,25+,26-;;;;;/m1...../s1
• InChIKey: OFJOGAGQHZSYKK-OSKYJJCKSA-M
• XLogP: 29.10
• TPSA: 181.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2151.69
LogP ≤ 5	29.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)?

The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium) (CID 159977838) is (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium).

What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)?

The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)?

The InChIKey is OFJOGAGQHZSYKK-OSKYJJCKSA-M. The full InChI is InChI=1S/C28H40F4O7S.C22H23S.C19H25F3O2.2C18H15S.C13H19F6NO2S/c1-16(4-7-23(35)39-13-12-27(29,30)28(31,32)40(36,37)38)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(33)14-17(25)15-22(24)34;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20/h16-17,19-21,24H,4-15H2,1-3H3,(H,36,37,38);4-17H,1-3H3;9-16H,2-8H2,1H3;2*1-15H;9-10H,2-8H2,1H3/q;+1;;2*+1;/p-1/t16-,17?,19-,20+,21+,24+,25+,26-;;;;;/m1...../s1.

What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)?

(4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium) has a molecular weight of 2151.69 g/mol, XLogP of 29.10, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-diphenylsulfanium;4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 159977838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).