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

• ChemBase ID: 242581
• Molecular Formular: C11H11ClO5S
• Molecular Mass: 290.72004
• Monoisotopic Mass: 290.00157213
• SMILES: S(=O)(=O)(c1cc2c(OC(C(=O)OCC)C2)cc1)Cl
• Canonical SMILES: CCOC(=O)C1Cc2c(O1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H11ClO5S/c1-2-16-11(13)10-6-7-5-8(18(12,14)15)3-4-9(7)17-10/h3-5,10H,2,6H2,1H3
• InChIKey: VEEPMWPOOQQMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21224760
• PubChem SID: 164298491
• PubChem CID: 65397487

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9944077
• LogD (pH = 7.4): 1.9944077
• Log P: 1.9944077
• Molar Refractivity: 65.3726 cm^3
• Polarizability: 26.433788 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.121

Product Information

• Purity: 95%