(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid

C15H17ClO4S — CID 53348310

IUPAC(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H,17,18)/b12-8+
InChIKeyHVFCNPXKNFPRKG-XYOKQWHBSA-N
MW328.82 g/mol
LogP3.40
Rot. Bonds4

About (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid

(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid (PubChem CID 53348310) has the molecular formula C15H17ClO4S and a molecular weight of 328.82 g/mol. Its IUPAC name is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid
PubChem CID53348310
Molecular FormulaC15H17ClO4S
Molecular Weight328.82 g/mol
Exact Mass328.05
IUPAC Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H,17,18)/b12-8+
InChIKeyHVFCNPXKNFPRKG-XYOKQWHBSA-N
XLogP3.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4-(methylsulfonyl)benzoic acid
CID 735863
3-(3-Chloro-4-fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 44272281
4-Chloro-3-methanesulfonylbenzoic acid
CID 182670
3-Chloro-4-(chlorosulfonyl)benzoic acid
CID 54595769
(E)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654026
(E)-3-(4-chlorophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654027
(E)-2-(3-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 71654028
(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654029
(E)-3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654030
3-Chloro-4-(methylthio)phenylacetic acid
CID 12067650
(R)-2-(3-Chloro-4-(methylsulfonyl)phenyl)-3-cyclopentylpropanoic acid
CID 12067655
(R)-2-(3-chloro-4-methanesulfonyl-phenyl)-3-((R)-3-oxo-cyclopentyl)-propionic acid
CID 21051849

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid?
The IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid (CID 53348310) is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid?
The canonical SMILES for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid is CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)O)cc1Cl.
What is the InChIKey of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid?
The InChIKey is HVFCNPXKNFPRKG-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H17ClO4S/c1-21(19,20)14-7-6-11(9-13(14)16)12(15(17)18)8-10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H,17,18)/b12-8+.
What are the key properties of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid?
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid has a molecular weight of 328.82 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylprop-2-enoic acid is sourced from PubChem (CID 53348310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).