2-chloro-5-sulfamoylbenzoic acid

• ChemBase ID: 163632
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: c1(cc(ccc1Cl)S(=O)(=O)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: LWDSANAOYPHQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-chloro-5-sulfamoylbenzoic acid
• Synonyms: 5-(Aminosulfonyl)-2-chlorobenzoic Acid; 2-Chloro-5-sulfamoylbenzoic Acid; 3-Carboxy-4-chlorobenzenesulfonamide; 5-(aminosulfonyl)-2-chlorobenzoic acid

Database IDs

• CAS Number: 97-04-1
• MDL Number: MFCD00036103
• PubChem SID: 162257767
• PubChem CID: 66794

CALCULATED PROPERTIES

• Acid pKa: 2.7426326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8494265
• LogD (pH = 7.4): -2.6592567
• Log P: 0.8409042
• Molar Refractivity: 50.2769 cm^3
• Polarizability: 20.060667 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Diethyl Ether; DMSO
• Apperance: Beige Solid
• Melting Point: 214-215°C; 219 - 221°C
• Hydrophobicity(logP): 0.662

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%