3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonamide

• ChemBase ID: 261661
• Molecular Formular: C8H9N5O2S
• Molecular Mass: 239.25436
• Monoisotopic Mass: 239.04769555
• SMILES: S(=O)(=O)(c1cc(c2n(nnn2)C)ccc1)N
• Canonical SMILES: Cn1nnnc1c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C8H9N5O2S/c1-13-8(10-11-12-13)6-3-2-4-7(5-6)16(9,14)15/h2-5H,1H3,(H2,9,14,15)
• InChIKey: IHPSHRFRORRPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(1-methyl-1,2,3,4-tetrazol-5-yl)benzenesulfonamide
• Synonyms: 3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11650717
• PubChem SID: 164317571
• PubChem CID: 43363685

CALCULATED PROPERTIES

• Acid pKa: 9.979923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.016500112
• LogD (pH = 7.4): -0.017498016
• Log P: -0.016487276
• Molar Refractivity: 80.7941 cm^3
• Polarizability: 22.77861 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%