methyl 5-(chlorosulfonyl)-2,3-dihydro-1-benzofuran-3-carboxylate

• ChemBase ID: 274981
• Molecular Formular: C10H9ClO5S
• Molecular Mass: 276.69346
• Monoisotopic Mass: 275.98592207
• SMILES: S(=O)(=O)(c1cc2C(C(=O)OC)COc2cc1)Cl
• Canonical SMILES: COC(=O)C1COc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClO5S/c1-15-10(12)8-5-16-9-3-2-6(4-7(8)9)17(11,13)14/h2-4,8H,5H2,1H3
• InChIKey: NDFLPQGNTCQSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-2,3-dihydro-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-2,3-dihydro-1-benzofuran-3-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)-2,3-dihydro-1-benzofuran-3-carboxylate

Database IDs

• MDL Number: MFCD18839042
• PubChem SID: 164330891
• PubChem CID: 54593450

CALCULATED PROPERTIES

• Acid pKa: 18.789377
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3263121
• LogD (pH = 7.4): 1.3263121
• Log P: 1.3263121
• Molar Refractivity: 60.88 cm^3
• Polarizability: 24.616894 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%