2-(4-aminobenzenesulfonamido)acetic acid

• ChemBase ID: 812927
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: C(C(=O)O)NS(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H10N2O4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)
• InChIKey: BPJUMYMTQYMSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminobenzenesulfonamido)acetic acid
• IUPAC Traditional name: (4-aminobenzenesulfonamido)acetic acid
• Synonyms: (4-AMINO-BENZENESULFONYLAMINO)-ACETIC ACID

Database IDs

• CAS Number: 5616-30-8

CALCULATED PROPERTIES

• Acid pKa: 3.267558
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9928684
• LogD (pH = 7.4): -4.020211
• Log P: -1.0080035
• Molar Refractivity: 53.8976 cm^3
• Polarizability: 21.080507 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%