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

• ChemBase ID: 233710
• Molecular Formular: C7H7N5O2S
• Molecular Mass: 225.22778
• Monoisotopic Mass: 225.03204549
• SMILES: S(=O)(=O)(c1cc(n2nnnc2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C7H7N5O2S/c8-15(13,14)7-3-1-2-6(4-7)12-5-9-10-11-12/h1-5H,(H2,8,13,14)
• InChIKey: KKCJRXVQNYBUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02703570
• PubChem SID: 164289620
• PubChem CID: 2316579

CALCULATED PROPERTIES

• Acid pKa: 10.144995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38330784
• LogD (pH = 7.4): -0.38399053
• Log P: -0.38329908
• Molar Refractivity: 55.1508 cm^3
• Polarizability: 21.025173 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.071

Product Information

• Purity: 95%