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

• ChemBase ID: 63089
• Molecular Formular: C7H5ClN4O2S
• Molecular Mass: 244.6582
• Monoisotopic Mass: 243.9821741
• SMILES: n1[nH]nnc1c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C7H5ClN4O2S/c8-15(13,14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: HXFGIDWWUVWVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924964-20-5
• MDL Number: MFCD18432765
• PubChem SID: 162028828
• PubChem CID: 52911271

CALCULATED PROPERTIES

• Acid pKa: 7.352941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9222084
• LogD (pH = 7.4): 1.6162925
• Log P: 1.928088
• Molar Refractivity: 67.6144 cm^3
• Polarizability: 21.823381 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%