2-(1-hydroxy-1H-1,2,3-benzotriazole-5-sulfonamido)acetic acid

• ChemBase ID: 233075
• Molecular Formular: C8H8N4O5S
• Molecular Mass: 272.23792
• Monoisotopic Mass: 272.02154038
• SMILES: S(=O)(=O)(c1cc2nnn(c2cc1)O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)nnn2O
• InChI: InChI=1S/C8H8N4O5S/c13-8(14)4-9-18(16,17)5-1-2-7-6(3-5)10-11-12(7)15/h1-3,9,15H,4H2,(H,13,14)
• InChIKey: QUSLAPOTGGILME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxy-1H-1,2,3-benzotriazole-5-sulfonamido)acetic acid
• IUPAC Traditional name: 1-hydroxy-1,2,3-benzotriazole-5-sulfonamidoacetic acid
• Synonyms: {[(1-hydroxy-1H-1,2,3-benzotriazol-5-yl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04633427
• PubChem SID: 164288985
• PubChem CID: 2416539

CALCULATED PROPERTIES

• Acid pKa: 2.6853364
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.8381991
• LogD (pH = 7.4): -5.4531617
• Log P: -1.0633327
• Molar Refractivity: 69.2812 cm^3
• Polarizability: 24.077372 Å^3
• Polar Surface Area: 134.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.766

Product Information

• Purity: 95%