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

• ChemBase ID: 270970
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: S(=O)(=O)(c1cc2c(OC(C2)C)cc1)Cl
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO3S/c1-6-4-7-5-8(14(10,11)12)2-3-9(7)13-6/h2-3,5-6H,4H2,1H3
• InChIKey: YVCGMKIEGXZBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131901
• PubChem SID: 164326880
• PubChem CID: 43187311

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.218341
• LogD (pH = 7.4): 2.218341
• Log P: 2.218341
• Molar Refractivity: 54.4438 cm^3
• Polarizability: 21.823242 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.743

Product Information

• Purity: 95%