1-benzofuran-2-sulfonyl chloride

• ChemBase ID: 101086
• Molecular Formular: C8H5ClO3S
• Molecular Mass: 216.6415
• Monoisotopic Mass: 215.9647927
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C8H5ClO3S/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
• InChIKey: RWCKBBSBRTUUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-sulfonyl chloride
• IUPAC Traditional name: 1-benzofuran-2-sulfonyl chloride
• Synonyms: 1-benzofuran-2-sulfonyl chloride

Database IDs

• CAS Number: 17070-58-5
• MDL Number: MFCD04974038
• PubChem SID: 162088203
• PubChem CID: 2795172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1679633
• LogD (pH = 7.4): 2.1679633
• Log P: 2.1679633
• Molar Refractivity: 48.3466 cm^3
• Polarizability: 20.778383 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%; 97%