potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate

C28H30F3KO7S — CID 58292201

IUPACpotassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate
SMILESO=C([O-])CCC(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.[K+]
InChIInChI=1S/C28H31F3O7S.K/c29-28(30,31)23-10-12-24(13-11-23)39(36,37)18-19-6-8-21(9-7-19)25(32)16-22(20-4-2-1-3-5-20)17-38-27(35)15-14-26(33)34;/h1-5,10-13,19,21-22H,6-9,14-18H2,(H,33,34);/q;+1/p-1/t19?,21?,22-;/m1./s1
InChIKeyCLLMXIOIICHLBO-FOUXAWJKSA-M
MW606.70 g/mol
LogP1.11
Rot. Bonds12

About potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate

potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate (PubChem CID 58292201) has the molecular formula C28H30F3KO7S and a molecular weight of 606.70 g/mol. Its IUPAC name is potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate.

Molecular Properties

Compound Namepotassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate
PubChem CID58292201
Molecular FormulaC28H30F3KO7S
Molecular Weight606.70 g/mol
Exact Mass606.13
IUPAC Namepotassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate
SMILESO=C([O-])CCC(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.[K+]
InChIInChI=1S/C28H31F3O7S.K/c29-28(30,31)23-10-12-24(13-11-23)39(36,37)18-19-6-8-21(9-7-19)25(32)16-22(20-4-2-1-3-5-20)17-38-27(35)15-14-26(33)34;/h1-5,10-13,19,21-22H,6-9,14-18H2,(H,33,34);/q;+1/p-1/t19?,21?,22-;/m1./s1
InChIKeyCLLMXIOIICHLBO-FOUXAWJKSA-M
XLogP1.11
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate 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-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
5,5-Difluoro-5-(phenylsulfonyl)pentyl 2-(4-isobutylphenyl)propanoate
CID 163297650
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
4-Nitrooxybutyl 3-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
CID 9808650
Ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
CID 12831606
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364
Ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate
CID 18629180
Methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
CID 22917615
Ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
CID 23047902
2-[2-(Propane-2-sulfonyl)-4'-trifluoromethyl-biphenyl-4-yl]-butyric acid ethyl ester
CID 58150542
Methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291824

Frequently Asked Questions

What is the IUPAC name of potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate?
The IUPAC name of potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate (CID 58292201) is potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate.
What is the SMILES notation for potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate?
The canonical SMILES for potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate is O=C([O-])CCC(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.[K+].
What is the InChIKey of potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate?
The InChIKey is CLLMXIOIICHLBO-FOUXAWJKSA-M. The full InChI is InChI=1S/C28H31F3O7S.K/c29-28(30,31)23-10-12-24(13-11-23)39(36,37)18-19-6-8-21(9-7-19)25(32)16-22(20-4-2-1-3-5-20)17-38-27(35)15-14-26(33)34;/h1-5,10-13,19,21-22H,6-9,14-18H2,(H,33,34);/q;+1/p-1/t19?,21?,22-;/m1./s1.
What are the key properties of potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate?
potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate has a molecular weight of 606.70 g/mol, XLogP of 1.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate is sourced from PubChem (CID 58292201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).