1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid

C15H20O4S — CID 117114132

IUPAC1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)CCc1ccc(C2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C15H20O4S/c1-20(18,19)11-8-12-4-6-13(7-5-12)15(14(16)17)9-2-3-10-15/h4-7H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyJIFFSAMBRUFHSU-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.17
Rot. Bonds5

About 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid

1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 117114132) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID117114132
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)CCc1ccc(C2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C15H20O4S/c1-20(18,19)11-8-12-4-6-13(7-5-12)15(14(16)17)9-2-3-10-15/h4-7H,2-3,8-11H2,1H3,(H,16,17)
InChIKeyJIFFSAMBRUFHSU-UHFFFAOYSA-N
XLogP2.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid (CID 117114132) is 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid is CS(=O)(=O)CCc1ccc(C2(C(=O)O)CCCC2)cc1.
What is the InChIKey of 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is JIFFSAMBRUFHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-20(18,19)11-8-12-4-6-13(7-5-12)15(14(16)17)9-2-3-10-15/h4-7H,2-3,8-11H2,1H3,(H,16,17).
What are the key properties of 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid?
1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117114132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).