2-cyano-4-fluoro-6-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 236819
• Molecular Formular: C8H5ClFNO2S
• Molecular Mass: 233.6472032
• Monoisotopic Mass: 232.97135531
• SMILES: S(=O)(=O)(c1c(C#N)cc(cc1C)F)Cl
• Canonical SMILES: N#Cc1cc(F)cc(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H5ClFNO2S/c1-5-2-7(10)3-6(4-11)8(5)14(9,12)13/h2-3H,1H3
• InChIKey: OWRQVRQJLXABNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-4-fluoro-6-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyano-4-fluoro-6-methylbenzenesulfonyl chloride
• Synonyms: 2-cyano-4-fluoro-6-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196618
• PubChem SID: 164292729
• PubChem CID: 71755790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4317684
• LogD (pH = 7.4): 2.4317684
• Log P: 2.4317684
• Molar Refractivity: 51.2314 cm^3
• Polarizability: 19.821627 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%