1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid

C14H18O4S — CID 117453832

IUPAC1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C14H18O4S/c1-10-9-11(5-6-12(10)19(2,17)18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyRRXUAHMGBYOLQM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.29
Rot. Bonds3

About 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid

1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117453832) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117453832
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C14H18O4S/c1-10-9-11(5-6-12(10)19(2,17)18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyRRXUAHMGBYOLQM-UHFFFAOYSA-N
XLogP2.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117457835
1-(3,4,5-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 117336685
1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117461992
1-[3-(dimethylamino)-4,5-dimethylphenyl]cyclopentane-1-carboxylic acid
CID 117114182
1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497679
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117114286
5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid
CID 117442429
1-(4-cyclopropylsulfonyl-3-fluorophenyl)cyclopentane-1-carboxylic acid
CID 117497632
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
CID 117480882
1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine
CID 117386799

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid (CID 117453832) is 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CCCC2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is RRXUAHMGBYOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10-9-11(5-6-12(10)19(2,17)18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid?
1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117453832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).