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

• ChemBase ID: 264408
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: S(=O)(=O)(c1cc2c(cc1)COC2)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)COC2
• InChI: InChI=1S/C8H7ClO3S/c9-13(10,11)8-2-1-6-4-12-5-7(6)3-8/h1-3H,4-5H2
• InChIKey: YIQZXCNAVFOVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547506
• PubChem SID: 164320318
• PubChem CID: 47002200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5465529
• LogD (pH = 7.4): 1.5465529
• Log P: 1.5465529
• Molar Refractivity: 50.3739 cm^3
• Polarizability: 20.078186 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%