1-hydroxy-N,N-dimethyl-1H-1,2,3-benzotriazole-6-sulfonamide

• ChemBase ID: 231926
• Molecular Formular: C8H10N4O3S
• Molecular Mass: 242.255
• Monoisotopic Mass: 242.0473612
• SMILES: S(=O)(=O)(c1cc2n(nnc2cc1)O)N(C)C
• Canonical SMILES: On1nnc2c1cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H10N4O3S/c1-11(2)16(14,15)6-3-4-7-8(5-6)12(13)10-9-7/h3-5,13H,1-2H3
• InChIKey: MMTNAHRIPAKUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-N,N-dimethyl-1H-1,2,3-benzotriazole-6-sulfonamide
• IUPAC Traditional name: 3-hydroxy-N,N-dimethyl-1,2,3-benzotriazole-5-sulfonamide
• Synonyms: 3-Hydroxy-3H-benzotriazole-5-sulfonic acid dimethylamide

Database IDs

• MDL Number: MFCD03985185
• PubChem SID: 164287836
• PubChem CID: 2440022

CALCULATED PROPERTIES

• Acid pKa: 5.8806586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46806362
• LogD (pH = 7.4): -1.7934482
• Log P: -0.31763998
• Molar Refractivity: 68.0933 cm^3
• Polarizability: 23.414309 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.117

Product Information

• Purity: 95%