2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid

C15H20O4S — CID 72656562

IUPAC2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H20O4S/c16-15(17)13-8-4-5-9-14(13)20(18,19)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,17)
InChIKeyKMSCERSHAPLCBB-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.29
Rot. Bonds5

About 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid

2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid (PubChem CID 72656562) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid
PubChem CID72656562
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H20O4S/c16-15(17)13-8-4-5-9-14(13)20(18,19)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,17)
InChIKeyKMSCERSHAPLCBB-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-hydroxy-2-(2-phenylethylsulfonyl)cyclohexane-1-carboxamide
CID 72656563
2-ethylsulfonylcyclohexane-1-carboxylic acid
CID 165462105
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
cis-(1R,2S)-2-benzylsulfonylcyclohexan-1-ol
CID 6922943
2-(benzylsulfonylamino)cyclohexane-1-carboxylic acid
CID 64816835
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
2-benzylsulfanylcyclopentane-1-carboxylic acid
CID 56618093
cis-(1R,2S)-2-methyl-N-(2-phenylethylsulfonyl)cyclopropane-1-carboxamide
CID 95329971
2-(3-phenylpropoxy)cyclopentane-1-carboxylic acid
CID 114989996

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid (CID 72656562) is 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1S(=O)(=O)CCc1ccccc1.
What is the InChIKey of 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid?
The InChIKey is KMSCERSHAPLCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c16-15(17)13-8-4-5-9-14(13)20(18,19)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,17).
What are the key properties of 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid?
2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 72656562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).