4-chloro-3-sulfamoylbenzoic acid

• ChemBase ID: 147939
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: c1cc(c(cc1C(=O)O)S(=O)(=O)N)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: FHQAWINGVCDTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-sulfamoylbenzoic acid
• IUPAC Traditional name: sulfamido-3-chlorobenzoic acid
• Synonyms: 4-Chloro-3-sulfamoylbenzoic acid; 3-(Aminosulfonyl)-4-chloro-benzoic Acid; 3-Aminosulfonyl-4-chlorobenzoic Acid; 3-Sulfamoyl-4-chlorobenzoic Acid; 4-Chloro-5-sulfamoylbenzoic Acid; 4-Chloro-3-sulfamoylbenzoic Acid; 4-Chloro-3-sulfamoyl benzoic acid; 4-氯-3-磺酰胺基苯甲酸

Database IDs

• CAS Number: 1205-30-7
• EC Number: 214-882-1
• MDL Number: MFCD00012375
• PubChem SID: 24857669; 162242120
• PubChem CID: 14568

CALCULATED PROPERTIES

• Acid pKa: 3.7950304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8661668
• LogD (pH = 7.4): -2.4303572
• Log P: 0.8409042
• Molar Refractivity: 50.2769 cm^3
• Polarizability: 20.067656 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 255-260°C; 256 - 258°C; 256-258 °C(lit.); 261-263°C
• Hydrophobicity(logP): 0.962

Safety Information

• Storage Condition: Refrigerator
• RTECS: DG5642600
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: ClC6H3(SO2NH2)CO2H

DETAILS

Sigma Aldrich - 293598

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 293598.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.