2-amino-4-sulfamoylbenzoic acid

• ChemBase ID: 44830
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(c1cc(c(C(=O)O)cc1)N)N
• Canonical SMILES: OC(=O)c1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O4S/c8-6-3-4(14(9,12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)(H2,9,12,13)
• InChIKey: LSDJWPOITYCHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-amino-4-sulfamoylbenzoic acid
• Synonyms: 2-Amino-4-(aminosulfonyl)benzenecarboxylic acid; 2-Amino-4-(aminosulphonyl)benzoic acid; 2-Amino-4-sulphamoylbenzoic acid

Database IDs

• CAS Number: 25096-72-4
• MDL Number: MFCD12025949
• PubChem SID: 162049593
• PubChem CID: 19092325

CALCULATED PROPERTIES

• Acid pKa: 4.1955886
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2726823
• LogD (pH = 7.4): -2.9840372
• Log P: 0.05793354
• Molar Refractivity: 50.1725 cm^3
• Polarizability: 19.241747 Å^3
• Polar Surface Area: 123.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%