(E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid

C9H8ClNO4S — CID 43137806

IUPAC(E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C9H8ClNO4S/c10-7-5-6(2-4-9(12)13)1-3-8(7)16(11,14)15/h1-5H,(H,12,13)(H2,11,14,15)/b4-2+
InChIKeyMVYNVYRYAIBIBL-DUXPYHPUSA-N
MW261.69 g/mol
LogP1.09
Rot. Bonds3

About (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid

(E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid (PubChem CID 43137806) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid
PubChem CID43137806
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name(E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C9H8ClNO4S/c10-7-5-6(2-4-9(12)13)1-3-8(7)16(11,14)15/h1-5H,(H,12,13)(H2,11,14,15)/b4-2+
InChIKeyMVYNVYRYAIBIBL-DUXPYHPUSA-N
XLogP1.09
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid (CID 43137806) is (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid is NS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid?
The InChIKey is MVYNVYRYAIBIBL-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c10-7-5-6(2-4-9(12)13)1-3-8(7)16(11,14)15/h1-5H,(H,12,13)(H2,11,14,15)/b4-2+.
What are the key properties of (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid?
(E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid has a molecular weight of 261.69 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 43137806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).