(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid

C15H19ClO4S — CID 12067655

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyNVODVFUXRXQBQK-GFCCVEGCSA-N
MW330.83 g/mol
LogP3.49
Rot. Bonds5

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid (PubChem CID 12067655) has the molecular formula C15H19ClO4S and a molecular weight of 330.83 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid
PubChem CID12067655
Molecular FormulaC15H19ClO4S
Molecular Weight330.83 g/mol
Exact Mass330.07
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C15H19ClO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyNVODVFUXRXQBQK-GFCCVEGCSA-N
XLogP3.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid (CID 12067655) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid?
The InChIKey is NVODVFUXRXQBQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19ClO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid has a molecular weight of 330.83 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid is sourced from PubChem (CID 12067655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).