3-oxo-1,3-dihydro-2-benzofuran-5-sulfonyl chloride

• ChemBase ID: 258272
• Molecular Formular: C8H5ClO4S
• Molecular Mass: 232.6409
• Monoisotopic Mass: 231.95970732
• SMILES: S(=O)(=O)(c1cc2C(=O)OCc2cc1)Cl
• Canonical SMILES: O=C1OCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClO4S/c9-14(11,12)6-2-1-5-4-13-8(10)7(5)3-6/h1-3H,4H2
• InChIKey: VZXTZCJLOJMGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1,3-dihydro-2-benzofuran-5-sulfonyl chloride
• IUPAC Traditional name: 3-oxo-1H-2-benzofuran-5-sulfonyl chloride
• Synonyms: 3-oxo-1,3-dihydro-2-benzofuran-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD11179594
• PubChem SID: 164314182
• PubChem CID: 12220652

CALCULATED PROPERTIES

• Acid pKa: 14.791943
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.474253
• LogD (pH = 7.4): 1.474253
• Log P: 1.474253
• Molar Refractivity: 50.8321 cm^3
• Polarizability: 20.21471 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%