5-chloro-2-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 254505
• Molecular Formular: C7H3Cl2NO2S
• Molecular Mass: 236.07522
• Monoisotopic Mass: 234.9261547
• SMILES: S(=O)(=O)(c1c(C#N)ccc(c1)Cl)Cl
• Canonical SMILES: N#Cc1ccc(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H3Cl2NO2S/c8-6-2-1-5(4-10)7(3-6)13(9,11)12/h1-3H
• InChIKey: PHNDFODTTWOSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-cyanobenzenesulfonyl chloride
• Synonyms: 5-chloro-2-cyanobenzenesulfonyl chloride; 5-Chloro-2-cyanobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 411210-92-9
• MDL Number: MFCD09739347
• PubChem SID: 164310415
• PubChem CID: 16792538

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: 20.231297 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.316

Product Information

• Purity: 95%; 95+%