2-[(4-sulfamoylphenyl)amino]acetic acid

• ChemBase ID: 267571
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(c1ccc(NCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)CNc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O4S/c9-15(13,14)7-3-1-6(2-4-7)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)(H2,9,13,14)
• InChIKey: GQLAOWOWNQHCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-sulfamoylphenyl)amino]acetic acid
• IUPAC Traditional name: [(4-sulfamoylphenyl)amino]acetic acid
• Synonyms: 2-[(4-sulfamoylphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12174020
• PubChem SID: 164323481
• PubChem CID: 20086035

CALCULATED PROPERTIES

• Acid pKa: 3.2119358
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7299838
• LogD (pH = 7.4): -3.9116812
• Log P: -0.46996197
• Molar Refractivity: 54.4943 cm^3
• Polarizability: 21.079565 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.353

Product Information

• Purity: 95%