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

• ChemBase ID: 282679
• Molecular Formular: C7H4Cl2N4O2S
• Molecular Mass: 279.10326
• Monoisotopic Mass: 277.94320175
• SMILES: S(=O)(=O)(c1cc(c2nnn[nH]2)c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1c1nnn[nH]1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2N4O2S/c8-6-2-1-4(16(9,14)15)3-5(6)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
• InChIKey: QVMZCJIWFPATQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048308
• PubChem SID: 180668210
• PubChem CID: 12896777

CALCULATED PROPERTIES

• Acid pKa: 4.094906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5921812
• LogD (pH = 7.4): 0.20090592
• Log P: 1.8041536
• Molar Refractivity: 72.4192 cm^3
• Polarizability: 23.81296 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.126

Product Information

• Purity: 95%