3-phenyl-1,2,4-thiadiazole-5-sulfonyl chloride

• ChemBase ID: 256019
• Molecular Formular: C8H5ClN2O2S2
• Molecular Mass: 260.7205
• Monoisotopic Mass: 259.94809709
• SMILES: c1(nc(ns1)c1ccccc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1snc(n1)c1ccccc1
• InChI: InChI=1S/C8H5ClN2O2S2/c9-15(12,13)8-10-7(11-14-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: AWHQHJAPRJJBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,4-thiadiazole-5-sulfonyl chloride
• IUPAC Traditional name: 3-phenyl-1,2,4-thiadiazole-5-sulfonyl chloride
• Synonyms: 3-phenyl-1,2,4-thiadiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD10686720
• PubChem SID: 164311929
• PubChem CID: 11219180

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1991365
• LogD (pH = 7.4): 3.1991365
• Log P: 3.1991365
• Molar Refractivity: 70.1583 cm^3
• Polarizability: 23.707468 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.161

Product Information

• Purity: 95%