4-fluoro-3,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 283171
• Molecular Formular: C8H8ClFO2S
• Molecular Mass: 222.6643232
• Monoisotopic Mass: 221.9917564
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)F)C)Cl
• Canonical SMILES: Fc1c(C)cc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClFO2S/c1-5-3-7(13(9,11)12)4-6(2)8(5)10/h3-4H,1-2H3
• InChIKey: YHSLPTNUIVEZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3,5-dimethylbenzenesulfonyl chloride
• Synonyms: 4-fluoro-3,5-dimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19201132
• PubChem SID: 180668702
• PubChem CID: 15725371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0890934
• LogD (pH = 7.4): 3.0890934
• Log P: 3.0890934
• Molar Refractivity: 50.551 cm^3
• Polarizability: 19.689903 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%