(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium

C153H185F12O27S6+3 — CID 158176665

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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(=O)[C@]12C.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(=O)[C@]12C.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(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/3C28H38F4O8S.C24H25S.C23H23O3S.C22H23S/c3*1-15(4-7-23(36)40-11-10-27(29,30)28(31,32)41(37,38)39)18-5-6-19-24-20(14-22(35)26(18,19)3)25(2)9-8-17(33)12-16(25)13-21(24)34;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h3*15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);2-3,6-9,12-20H,1,4-5,10-11H2;4-17H,1-3H3;4-17H,1-3H3/q;;;3*+1/t3*15-,16?,18-,19+,20+,24+,25+,26-;;;/m111.../s1
InChIKeyFYBUQEIBBTYJPU-PAMXARRNSA-N
MW2876.51 g/mol
LogP34.12
Rot. Bonds38

About (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium

(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium (PubChem CID 158176665) has the molecular formula C153H185F12O27S6+3 and a molecular weight of 2876.51 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
PubChem CID158176665
Molecular FormulaC153H185F12O27S6+3
Molecular Weight2876.51 g/mol
Exact Mass2874.12
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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(=O)[C@]12C.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(=O)[C@]12C.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(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/3C28H38F4O8S.C24H25S.C23H23O3S.C22H23S/c3*1-15(4-7-23(36)40-11-10-27(29,30)28(31,32)41(37,38)39)18-5-6-19-24-20(14-22(35)26(18,19)3)25(2)9-8-17(33)12-16(25)13-21(24)34;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h3*15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);2-3,6-9,12-20H,1,4-5,10-11H2;4-17H,1-3H3;4-17H,1-3H3/q;;;3*+1/t3*15-,16?,18-,19+,20+,24+,25+,26-;;;/m111.../s1
InChIKeyFYBUQEIBBTYJPU-PAMXARRNSA-N
XLogP34.12
TPSA431.17 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms198
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002876.51
LogP ≤ 534.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium 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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium (CID 158176665) is (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium is CC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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(=O)[C@]12C.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(=O)[C@]12C.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(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
The InChIKey is FYBUQEIBBTYJPU-PAMXARRNSA-N. The full InChI is InChI=1S/3C28H38F4O8S.C24H25S.C23H23O3S.C22H23S/c3*1-15(4-7-23(36)40-11-10-27(29,30)28(31,32)41(37,38)39)18-5-6-19-24-20(14-22(35)26(18,19)3)25(2)9-8-17(33)12-16(25)13-21(24)34;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h3*15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);2-3,6-9,12-20H,1,4-5,10-11H2;4-17H,1-3H3;4-17H,1-3H3/q;;;3*+1/t3*15-,16?,18-,19+,20+,24+,25+,26-;;;/m111.../s1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium?
(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium has a molecular weight of 2876.51 g/mol, XLogP of 34.12, 38 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 158176665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).