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

• ChemBase ID: 265963
• Molecular Formular: C8H7ClN4O2S
• Molecular Mass: 258.68478
• Monoisotopic Mass: 257.99782416
• SMILES: S(=O)(=O)(c1cc(c(n2nnnc2)cc1)C)Cl
• Canonical SMILES: Cc1cc(ccc1n1cnnn1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN4O2S/c1-6-4-7(16(9,14)15)2-3-8(6)13-5-10-11-12-13/h2-5H,1H3
• InChIKey: WEBVLARWEOOZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11650713
• PubChem SID: 164321873
• PubChem CID: 43363682

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4703945
• LogD (pH = 7.4): 1.4703946
• Log P: 1.4703946
• Molar Refractivity: 62.2283 cm^3
• Polarizability: 23.569008 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.691

Product Information

• Purity: 95%