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

• ChemBase ID: 282682
• Molecular Formular: C8H7ClN4O2S
• Molecular Mass: 258.68478
• Monoisotopic Mass: 257.99782416
• SMILES: S(=O)(=O)(c1cc(c2n(nnn2)C)ccc1)Cl
• Canonical SMILES: Cn1nnnc1c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN4O2S/c1-13-8(10-11-12-13)6-3-2-4-7(5-6)16(9,14)15/h2-5H,1H3
• InChIKey: UKEAVZFPEYKYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11650663
• PubChem SID: 180668213
• PubChem CID: 43363648

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.323785
• LogD (pH = 7.4): 1.323785
• Log P: 1.323785
• Molar Refractivity: 82.8304 cm^3
• Polarizability: 23.570263 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%