1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid

C13H15ClO4S — CID 117487595

IUPAC1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Cl)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C13H15ClO4S/c1-19(17,18)10-6-4-5-9(14)11(10)13(12(15)16)7-2-3-8-13/h4-6H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyQUCDJRVATNWCGS-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.64
Rot. Bonds3

About 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid

1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117487595) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117487595
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Cl)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C13H15ClO4S/c1-19(17,18)10-6-4-5-9(14)11(10)13(12(15)16)7-2-3-8-13/h4-6H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyQUCDJRVATNWCGS-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-6-(dimethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117452732
1-(2-chloro-6-methylsulfonylphenyl)cyclopropan-1-amine
CID 84802967
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117487556
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
[1-[(2-chloro-6-methylsulfonylphenyl)methylamino]cyclopentyl]methanol
CID 83169882
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117453832
5-(2,6-dichlorophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008169
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid (CID 117487595) is 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid is CS(=O)(=O)c1cccc(Cl)c1C1(C(=O)O)CCCC1.
What is the InChIKey of 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is QUCDJRVATNWCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-19(17,18)10-6-4-5-9(14)11(10)13(12(15)16)7-2-3-8-13/h4-6H,2-3,7-8H2,1H3,(H,15,16).
What are the key properties of 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 302.78 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117487595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).