2-cyano-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 241993
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: S(=O)(=O)(c1c(C#N)c(ccc1)C)Cl
• Canonical SMILES: N#Cc1c(C)cccc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S/c1-6-3-2-4-8(7(6)5-10)13(9,11)12/h2-4H,1H3
• InChIKey: XAZPRNGSYCSCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyano-3-methylbenzenesulfonyl chloride
• Synonyms: 2-cyano-3-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD18394316
• PubChem SID: 164297903
• PubChem CID: 50901558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2890663
• LogD (pH = 7.4): 2.2890663
• Log P: 2.2890663
• Molar Refractivity: 51.015 cm^3
• Polarizability: 20.021292 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.242

Product Information

• Purity: 95%