2,3-dihydro-1-benzofuran-7-sulfonyl chloride

• ChemBase ID: 101065
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: S(=O)(=O)(c1c2OCCc2ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C8H7ClO3S/c9-13(10,11)7-3-1-2-6-4-5-12-8(6)7/h1-3H,4-5H2
• InChIKey: UNECAYDZDLGSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-7-sulfonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-sulfonyl chloride
• Synonyms: 2,3-dihydro-1-benzofuran-7-sulfonyl chloride

Database IDs

• CAS Number: 953408-82-7
• MDL Number: MFCD11109309
• PubChem SID: 162086743
• PubChem CID: 18616199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.801766
• LogD (pH = 7.4): 1.801766
• Log P: 1.801766
• Molar Refractivity: 50.025 cm^3
• Polarizability: 20.005156 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%