3-cyclopentylsulfonyl-4-methylbenzoic acid

C13H16O4S — CID 43140797

IUPAC3-cyclopentylsulfonyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C13H16O4S/c1-9-6-7-10(13(14)15)8-12(9)18(16,17)11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H,14,15)
InChIKeyDAAOWOVNKPFVBB-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.41
Rot. Bonds3

About 3-cyclopentylsulfonyl-4-methylbenzoic acid

3-cyclopentylsulfonyl-4-methylbenzoic acid (PubChem CID 43140797) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-cyclopentylsulfonyl-4-methylbenzoic acid
PubChem CID43140797
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-cyclopentylsulfonyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C13H16O4S/c1-9-6-7-10(13(14)15)8-12(9)18(16,17)11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H,14,15)
InChIKeyDAAOWOVNKPFVBB-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
4-chloro-3-cyclohexylsulfonylbenzoic acid
CID 43323793
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 82927680
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 43105856
4-cycloheptylsulfonylbenzoic acid
CID 82925823
4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
CID 104655157
4-methyl-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63277680
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
CID 63934821
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-cyclopentylsulfonyl-4-methylbenzoic acid (CID 43140797) is 3-cyclopentylsulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-cyclopentylsulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-cyclopentylsulfonyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)C1CCCC1.
What is the InChIKey of 3-cyclopentylsulfonyl-4-methylbenzoic acid?
The InChIKey is DAAOWOVNKPFVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-6-7-10(13(14)15)8-12(9)18(16,17)11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-cyclopentylsulfonyl-4-methylbenzoic acid?
3-cyclopentylsulfonyl-4-methylbenzoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 43140797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).