[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate

C30H35F3O5S — CID 58292119

IUPAC[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate
SMILESO=C(C[C@H](COC(=O)C1CCCC1)c1ccccc1)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H35F3O5S/c31-30(32,33)26-14-16-27(17-15-26)39(36,37)20-21-10-12-23(13-11-21)28(34)18-25(22-6-2-1-3-7-22)19-38-29(35)24-8-4-5-9-24/h1-3,6-7,14-17,21,23-25H,4-5,8-13,18-20H2/t21?,23?,25-/m1/s1
InChIKeyPBFDSWGXNBBWLM-LQOCYXTFSA-N
MW564.67 g/mol
LogP6.76
Rot. Bonds10

About [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate

[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate (PubChem CID 58292119) has the molecular formula C30H35F3O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate
PubChem CID58292119
Molecular FormulaC30H35F3O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Name[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate
SMILESO=C(C[C@H](COC(=O)C1CCCC1)c1ccccc1)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H35F3O5S/c31-30(32,33)26-14-16-27(17-15-26)39(36,37)20-21-10-12-23(13-11-21)28(34)18-25(22-6-2-1-3-7-22)19-38-29(35)24-8-4-5-9-24/h1-3,6-7,14-17,21,23-25H,4-5,8-13,18-20H2/t21?,23?,25-/m1/s1
InChIKeyPBFDSWGXNBBWLM-LQOCYXTFSA-N
XLogP6.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
trans-Dihydrorofecoxib
CID 44323766
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052379
methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052519
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
Dihydro-Rofecoxib
CID 74994976
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate?
The IUPAC name of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate (CID 58292119) is [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate.
What is the SMILES notation for [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate?
The canonical SMILES for [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate is O=C(C[C@H](COC(=O)C1CCCC1)c1ccccc1)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate?
The InChIKey is PBFDSWGXNBBWLM-LQOCYXTFSA-N. The full InChI is InChI=1S/C30H35F3O5S/c31-30(32,33)26-14-16-27(17-15-26)39(36,37)20-21-10-12-23(13-11-21)28(34)18-25(22-6-2-1-3-7-22)19-38-29(35)24-8-4-5-9-24/h1-3,6-7,14-17,21,23-25H,4-5,8-13,18-20H2/t21?,23?,25-/m1/s1.
What are the key properties of [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate?
[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate has a molecular weight of 564.67 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate is sourced from PubChem (CID 58292119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).