2-(4-sulfamoylbenzenesulfonamido)acetic acid

• ChemBase ID: 250750
• Molecular Formular: C8H10N2O6S2
• Molecular Mass: 294.3048
• Monoisotopic Mass: 293.99802805
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O6S2/c9-17(13,14)6-1-3-7(4-2-6)18(15,16)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)(H2,9,13,14)
• InChIKey: WYOUPZPPNNATEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-sulfamoylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-sulfamoylbenzenesulfonamidoacetic acid
• Synonyms: ({[4-(aminosulfonyl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• CAS Number: 1922-60-7
• MDL Number: MFCD07686076
• PubChem SID: 164306660
• PubChem CID: 7131455

CALCULATED PROPERTIES

• Acid pKa: 2.2077308
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.2071476
• LogD (pH = 7.4): -4.6371875
• Log P: -1.1130333
• Molar Refractivity: 61.3551 cm^3
• Polarizability: 25.381508 Å^3
• Polar Surface Area: 143.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -0.463

Product Information

• Purity: 95%