2-fluoro-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 247909
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: S(=O)(=O)(c1c(c(ccc1)C)F)Cl
• Canonical SMILES: Cc1cccc(c1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c1-5-3-2-4-6(7(5)9)12(8,10)11/h2-4H,1H3
• InChIKey: MQSQFPZVCHUKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11036242
• PubChem SID: 164303819
• PubChem CID: 45382131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5756721
• LogD (pH = 7.4): 2.5756721
• Log P: 2.5756721
• Molar Refractivity: 45.5098 cm^3
• Polarizability: 17.949682 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.812

Product Information

• Purity: 95%