3-(benzenesulfonyl)cyclohexane-1-carboxylic acid

C13H16O4S — CID 115049970

IUPAC3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,14,15)
InChIKeyHMEVVRNREONLQW-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.10
Rot. Bonds3

About 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid

3-(benzenesulfonyl)cyclohexane-1-carboxylic acid (PubChem CID 115049970) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
PubChem CID115049970
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,14,15)
InChIKeyHMEVVRNREONLQW-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorocyclohexyl)sulfonylbenzene
CID 66796259
3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
CID 55145960
[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
CID 102011153
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 71625064
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
CID 91572631
3-(3-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 168874395
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
[4-[3-(1-ethylcyclopentyl)oxycarbonylcyclohexyl]sulfonylphenyl]-methyl-phenylsulfanium
CID 166007927
(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 71625199

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid (CID 115049970) is 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
The InChIKey is HMEVVRNREONLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,14,15).
What are the key properties of 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid?
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid has a molecular weight of 268.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115049970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).