3-chloro-4-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 258287
• Molecular Formular: C7H3Cl2NO2S
• Molecular Mass: 236.07522
• Monoisotopic Mass: 234.9261547
• SMILES: S(=O)(=O)(c1cc(c(C#N)cc1)Cl)Cl
• Canonical SMILES: N#Cc1ccc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2NO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H
• InChIKey: HWCNCOCJCVWMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-cyanobenzenesulfonyl chloride
• Synonyms: 3-chloro-4-cyanobenzenesulfonyl chloride

Database IDs

• CAS Number: 213130-43-9
• MDL Number: MFCD09812743
• PubChem SID: 164314197
• PubChem CID: 18071892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3796897
• LogD (pH = 7.4): 2.3796897
• Log P: 2.3796897
• Molar Refractivity: 50.7786 cm^3
• Polarizability: 20.244898 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 0.186

Product Information

• Purity: 95%; 98%