1-methyl-1H-1,2,3-benzotriazole-4-sulfonyl chloride

• ChemBase ID: 309985
• Molecular Formular: C7H6ClN3O2S
• Molecular Mass: 231.65944
• Monoisotopic Mass: 230.98692513
• SMILES: c12nnn(c2cccc1S(=O)(=O)Cl)C
• Canonical SMILES: Cn1nnc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClN3O2S/c1-11-5-3-2-4-6(14(8,12)13)7(5)9-10-11/h2-4H,1H3
• InChIKey: MWCCQCDMLOHIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-benzotriazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-1,2,3-benzotriazole-4-sulfonyl chloride
• Synonyms: 1-methyl-1H-1,2,3-benzotriazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200536

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3712611
• LogD (pH = 7.4): 1.3712612
• Log P: 1.3712612
• Molar Refractivity: 63.4683 cm^3
• Polarizability: 21.638847 Å^3
• Polar Surface Area: 64.85 Å^2