1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate

C42H58F4O8S2 — CID 161175222

IUPAC1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate
SMILESCC(C)(C)c1ccc([S+]2CCCC2)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
InChIInChI=1S/C28H38F4O8S.C14H21S/c1-15(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;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15/h15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);6-9H,4-5,10-11H2,1-3H3/q;+1/p-1/t15-,16?,18-,19+,20+,24+,25+,26-;/m1./s1
InChIKeyURSCYVJPFRBRHH-XQWKUGTKSA-M
MW831.04 g/mol
LogP8.45
Rot. Bonds10

About 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate

1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate (PubChem CID 161175222) has the molecular formula C42H58F4O8S2 and a molecular weight of 831.04 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate
PubChem CID161175222
Molecular FormulaC42H58F4O8S2
Molecular Weight831.04 g/mol
Exact Mass830.35
IUPAC Name1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate
SMILESCC(C)(C)c1ccc([S+]2CCCC2)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
InChIInChI=1S/C28H38F4O8S.C14H21S/c1-15(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;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15/h15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);6-9H,4-5,10-11H2,1-3H3/q;+1/p-1/t15-,16?,18-,19+,20+,24+,25+,26-;/m1./s1
InChIKeyURSCYVJPFRBRHH-XQWKUGTKSA-M
XLogP8.45
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 58.45
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate?
The IUPAC name of 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate (CID 161175222) is 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate.
What is the SMILES notation for 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate?
The canonical SMILES for 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate is CC(C)(C)c1ccc([S+]2CCCC2)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.
What is the InChIKey of 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate?
The InChIKey is URSCYVJPFRBRHH-XQWKUGTKSA-M. The full InChI is InChI=1S/C28H38F4O8S.C14H21S/c1-15(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;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15/h15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);6-9H,4-5,10-11H2,1-3H3/q;+1/p-1/t15-,16?,18-,19+,20+,24+,25+,26-;/m1./s1.
What are the key properties of 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate?
1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate has a molecular weight of 831.04 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)thiolan-1-ium;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-sulfonate is sourced from PubChem (CID 161175222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).