1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid

C14H17FO4S — CID 117484100

IUPAC1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)O)CCCCC2)c(F)c1
InChIInChI=1S/C14H17FO4S/c1-20(18,19)10-5-6-11(12(15)9-10)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyWUPYSHISDUTEQH-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.52
Rot. Bonds3

About 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid

1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117484100) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117484100
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)O)CCCCC2)c(F)c1
InChIInChI=1S/C14H17FO4S/c1-20(18,19)10-5-6-11(12(15)9-10)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyWUPYSHISDUTEQH-UHFFFAOYSA-N
XLogP2.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497681
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(2-fluoro-4-hydroxy-3-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117465574
1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
CID 117439170
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(2-amino-5-fluorophenyl)cycloheptane-1-carboxylic acid
CID 106702511
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117388765
1-[2-fluoro-5-(methoxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117419802
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid (CID 117484100) is 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid is CS(=O)(=O)c1ccc(C2(C(=O)O)CCCCC2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is WUPYSHISDUTEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-20(18,19)10-5-6-11(12(15)9-10)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid?
1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 300.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117484100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).