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

• ChemBase ID: 262397
• Molecular Formular: C7H5ClN4O2S
• Molecular Mass: 244.6582
• Monoisotopic Mass: 243.9821741
• SMILES: S(=O)(=O)(c1cc(n2nnnc2)ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C7H5ClN4O2S/c8-15(13,14)7-3-1-2-6(4-7)12-5-9-10-11-12/h1-5H
• InChIKey: YWKSERGXGNTVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11650652
• PubChem SID: 164318307
• PubChem CID: 43173615

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95697314
• LogD (pH = 7.4): 0.9569732
• Log P: 0.9569732
• Molar Refractivity: 57.1871 cm^3
• Polarizability: 21.821354 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.89

Product Information

• Purity: 95%