4-cyano-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 277838
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: S(=O)(=O)(c1c(cc(C#N)cc1)C)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S/c1-6-4-7(5-10)2-3-8(6)13(9,11)12/h2-4H,1H3
• InChIKey: VLUSOMHSAVNNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyano-2-methylbenzenesulfonyl chloride
• Synonyms: 4-cyano-2-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16093711
• PubChem SID: 164333748
• PubChem CID: 54594768

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: 20.018505 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.102

Product Information

• Purity: 95%