5-fluoro-3-methyl-1-benzofuran-2-sulfonyl chloride

• ChemBase ID: 238413
• Molecular Formular: C9H6ClFO3S
• Molecular Mass: 248.6585432
• Monoisotopic Mass: 247.97102095
• SMILES: c1(S(=O)(=O)Cl)c(c2c(o1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(o2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClFO3S/c1-5-7-4-6(11)2-3-8(7)14-9(5)15(10,12)13/h2-4H,1H3
• InChIKey: GWEKIJFFMQNQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-1-benzofuran-2-sulfonyl chloride
• IUPAC Traditional name: 5-fluoro-3-methyl-1-benzofuran-2-sulfonyl chloride
• Synonyms: 5-fluoro-3-methyl-1-benzofuran-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22033673
• PubChem SID: 164294323
• PubChem CID: 71695395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8240867
• LogD (pH = 7.4): 2.8240867
• Log P: 2.8240867
• Molar Refractivity: 53.6042 cm^3
• Polarizability: 22.29464 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%