4-chloro-3-cyclohexylsulfonylbenzoic acid

C13H15ClO4S — CID 43323793

IUPAC4-chloro-3-cyclohexylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C13H15ClO4S/c14-11-7-6-9(13(15)16)8-12(11)19(17,18)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
InChIKeySVFZYRAIACEIKY-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.14
Rot. Bonds3

About 4-chloro-3-cyclohexylsulfonylbenzoic acid

4-chloro-3-cyclohexylsulfonylbenzoic acid (PubChem CID 43323793) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-chloro-3-cyclohexylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-cyclohexylsulfonylbenzoic acid
PubChem CID43323793
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name4-chloro-3-cyclohexylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C13H15ClO4S/c14-11-7-6-9(13(15)16)8-12(11)19(17,18)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
InChIKeySVFZYRAIACEIKY-UHFFFAOYSA-N
XLogP3.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43140797
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
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CID 43323448
4-cycloheptylsulfonylbenzoic acid
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(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
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3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
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4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 82927680
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
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4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclohexylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-cyclohexylsulfonylbenzoic acid (CID 43323793) is 4-chloro-3-cyclohexylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-cyclohexylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-cyclohexylsulfonylbenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1.
What is the InChIKey of 4-chloro-3-cyclohexylsulfonylbenzoic acid?
The InChIKey is SVFZYRAIACEIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c14-11-7-6-9(13(15)16)8-12(11)19(17,18)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16).
What are the key properties of 4-chloro-3-cyclohexylsulfonylbenzoic acid?
4-chloro-3-cyclohexylsulfonylbenzoic acid has a molecular weight of 302.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclohexylsulfonylbenzoic acid is sourced from PubChem (CID 43323793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).