5-(4-tert-butylphenyl)dibenzothiophen-5-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

C50H58F4O8S2 — CID 157252888

IUPAC5-(4-tert-butylphenyl)dibenzothiophen-5-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+]2c3ccccc3c3ccccc32)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.C22H21S/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;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);4-15H,1-3H3/q;+1/p-1/t15-,16?,18-,19+,20+,24+,25+,26-;/m1./s1
InChIKeyAWNRYWAHNVMSEA-XQWKUGTKSA-M
MW927.13 g/mol
LogP11.72
Rot. Bonds10

About 5-(4-tert-butylphenyl)dibenzothiophen-5-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

5-(4-tert-butylphenyl)dibenzothiophen-5-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 157252888) has the molecular formula C50H58F4O8S2 and a molecular weight of 927.13 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)dibenzothiophen-5-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 Name5-(4-tert-butylphenyl)dibenzothiophen-5-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 CID157252888
Molecular FormulaC50H58F4O8S2
Molecular Weight927.13 g/mol
Exact Mass926.35
IUPAC Name5-(4-tert-butylphenyl)dibenzothiophen-5-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+]2c3ccccc3c3ccccc32)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.C22H21S/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;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);4-15H,1-3H3/q;+1/p-1/t15-,16?,18-,19+,20+,24+,25+,26-;/m1./s1
InChIKeyAWNRYWAHNVMSEA-XQWKUGTKSA-M
XLogP11.72
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.13
LogP ≤ 511.72
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 5-(4-tert-butylphenyl)dibenzothiophen-5-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

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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
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoro-propane-1-sulfonate;(4-tert-butylphenyl)-diphenyl-sulfonium
CID 87123884
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-[4-[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]butanoyloxy]-1,1-difluoro-2-sulfoethanesulfonate;triphenylsulfanium
CID 87131626
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-butoxy-1-naphthalen-1-ylthiolan-1-ium
CID 87339598
2-[4-[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]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87432782
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-2-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;triphenylsulfanium
CID 87433264
[2-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate
CID 89400840
[2,2-Difluoro-2-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylethyl] 4-oxoadamantane-1-carboxylate
CID 140131046
1-[4-[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]butanoyloxy]-2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethanesulfonic acid
CID 140148588
1-[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]-2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethanesulfonic acid
CID 140148589
[1,1,1,3,3-Pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 140309937

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)dibenzothiophen-5-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 5-(4-tert-butylphenyl)dibenzothiophen-5-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 157252888) is 5-(4-tert-butylphenyl)dibenzothiophen-5-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 5-(4-tert-butylphenyl)dibenzothiophen-5-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 5-(4-tert-butylphenyl)dibenzothiophen-5-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+]2c3ccccc3c3ccccc32)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 5-(4-tert-butylphenyl)dibenzothiophen-5-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 AWNRYWAHNVMSEA-XQWKUGTKSA-M. The full InChI is InChI=1S/C28H38F4O8S.C22H21S/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;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);4-15H,1-3H3/q;+1/p-1/t15-,16?,18-,19+,20+,24+,25+,26-;/m1./s1.
What are the key properties of 5-(4-tert-butylphenyl)dibenzothiophen-5-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?
5-(4-tert-butylphenyl)dibenzothiophen-5-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 927.13 g/mol, XLogP of 11.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)dibenzothiophen-5-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 157252888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).