1-benzofuran-7-sulfonyl chloride

• ChemBase ID: 101549
• Molecular Formular: C8H5ClO3S
• Molecular Mass: 216.6415
• Monoisotopic Mass: 215.9647927
• SMILES: S(=O)(=O)(c1c2occc2ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1occ2
• InChI: InChI=1S/C8H5ClO3S/c9-13(10,11)7-3-1-2-6-4-5-12-8(6)7/h1-5H
• InChIKey: MEOOVUNNRYYGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-7-sulfonyl chloride
• IUPAC Traditional name: 1-benzofuran-7-sulfonyl chloride
• Synonyms: benzo[b]furan-7-sulfonyl chloride; 1-benzofuran-7-sulfonyl chloride

Database IDs

• CAS Number: 1191030-88-2
• MDL Number: MFCD16090165
• PubChem SID: 162087120
• PubChem CID: 49762852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0786722
• LogD (pH = 7.4): 2.0786722
• Log P: 2.0786722
• Molar Refractivity: 49.0933 cm^3
• Polarizability: 20.767878 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%; 97%