2-chloro-4-fluoro-5-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 238593
• Molecular Formular: C7H5Cl2FO2S
• Molecular Mass: 243.0828032
• Monoisotopic Mass: 241.93713398
• SMILES: S(=O)(=O)(c1c(cc(c(c1)C)F)Cl)Cl
• Canonical SMILES: Fc1cc(Cl)c(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl2FO2S/c1-4-2-7(13(9,11)12)5(8)3-6(4)10/h2-3H,1H3
• InChIKey: ZBESDXZUNWBMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-fluoro-5-methylbenzenesulfonyl chloride
• Synonyms: 2-chloro-4-fluoro-5-methylbenzenesulfonyl chloride; 2-chloro-4-fluoro-5-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12026162
• PubChem SID: 164294503
• PubChem CID: 50998026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1797168
• LogD (pH = 7.4): 3.1797168
• Log P: 3.1797168
• Molar Refractivity: 50.3146 cm^3
• Polarizability: 19.953411 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%