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

• ChemBase ID: 238027
• Molecular Formular: C9H6Cl2O3S
• Molecular Mass: 265.11314
• Monoisotopic Mass: 263.94147041
• SMILES: c1(S(=O)(=O)Cl)c(c2c(o1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6Cl2O3S/c1-5-7-4-6(10)2-3-8(7)14-9(5)15(11,12)13/h2-4H,1H3
• InChIKey: OTCLFARNTQXIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22033236
• PubChem SID: 164293937
• PubChem CID: 58713256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2854292
• LogD (pH = 7.4): 3.2854292
• Log P: 3.2854292
• Molar Refractivity: 58.1926 cm^3
• Polarizability: 24.463362 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%