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

• ChemBase ID: 231990
• Molecular Formular: C10H14N4O3S
• Molecular Mass: 270.30816
• Monoisotopic Mass: 270.07866133
• SMILES: S(=O)(=O)(c1cc2n(nnc2cc1)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)n(O)nn2)CC
• InChI: InChI=1S/C10H14N4O3S/c1-3-13(4-2)18(16,17)8-5-6-9-10(7-8)14(15)12-11-9/h5-7,15H,3-4H2,1-2H3
• InChIKey: NCQKZZDOZJRYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26198-23-2
• MDL Number: MFCD03986046
• PubChem SID: 164287900
• PubChem CID: 2478577

CALCULATED PROPERTIES

• Acid pKa: 5.8784018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24489124
• LogD (pH = 7.4): -1.0817474
• Log P: 0.39597595
• Molar Refractivity: 77.5905 cm^3
• Polarizability: 27.073689 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%