1-oxo-1,3-dihydro-2-benzofuran-4-sulfonyl chloride

• ChemBase ID: 258252
• Molecular Formular: C8H5ClO4S
• Molecular Mass: 232.6409
• Monoisotopic Mass: 231.95970732
• SMILES: S(=O)(=O)(c1c2c(C(=O)OC2)ccc1)Cl
• Canonical SMILES: O=C1OCc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClO4S/c9-14(11,12)7-3-1-2-5-6(7)4-13-8(5)10/h1-3H,4H2
• InChIKey: YLCVXGOXXNXUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,3-dihydro-2-benzofuran-4-sulfonyl chloride
• IUPAC Traditional name: 1-oxo-3H-2-benzofuran-4-sulfonyl chloride
• Synonyms: 1-oxo-1,3-dihydro-2-benzofuran-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD11857785
• PubChem SID: 164314162
• PubChem CID: 43810748

CALCULATED PROPERTIES

• Acid pKa: 13.626672
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.474253
• LogD (pH = 7.4): 1.4742528
• Log P: 1.474253
• Molar Refractivity: 50.8321 cm^3
• Polarizability: 20.215311 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%