(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid

C16H13ClO4S — CID 71654029

IUPAC(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
InChIKeyXZRPHTPUMIPYBH-OQLLNIDSSA-N
MW336.80 g/mol
LogP3.37
Rot. Bonds4

About (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid

(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 71654029) has the molecular formula C16H13ClO4S and a molecular weight of 336.80 g/mol. Its IUPAC name is (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID71654029
Molecular FormulaC16H13ClO4S
Molecular Weight336.80 g/mol
Exact Mass336.02
IUPAC Name(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
InChIKeyXZRPHTPUMIPYBH-OQLLNIDSSA-N
XLogP3.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid (CID 71654029) is (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is XZRPHTPUMIPYBH-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+.
What are the key properties of (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid?
(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 336.80 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 71654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).