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

• ChemBase ID: 258285
• Molecular Formular: C7H3Cl2NO2S
• Molecular Mass: 236.07522
• Monoisotopic Mass: 234.9261547
• SMILES: S(=O)(=O)(c1cc(C#N)c(cc1)Cl)Cl
• Canonical SMILES: N#Cc1cc(ccc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2NO2S/c8-7-2-1-6(13(9,11)12)3-5(7)4-10/h1-3H
• InChIKey: SOQHHZHDKJUUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09813527
• PubChem SID: 164314195
• PubChem CID: 18072853

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: 20.248133 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.186

Product Information

• Purity: 95%