methyl 6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-4-carboxylate

• ChemBase ID: 243899
• Molecular Formular: C11H11ClO5S
• Molecular Mass: 290.72004
• Monoisotopic Mass: 290.00157213
• SMILES: S(=O)(=O)(c1cc2C(C(=O)OC)CCOc2cc1)Cl
• Canonical SMILES: COC(=O)C1CCOc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H11ClO5S/c1-16-11(13)8-4-5-17-10-3-2-7(6-9(8)10)18(12,14)15/h2-3,6,8H,4-5H2,1H3
• InChIKey: MOTWENDJVUDMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-4-carboxylate
• IUPAC Traditional name: methyl 6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-4-carboxylate
• Synonyms: methyl 6-(chlorosulfonyl)-3,4-dihydro-2H-1-benzopyran-4-carboxylate

Database IDs

• MDL Number: MFCD21224746
• PubChem SID: 164299809
• PubChem CID: 23567184

CALCULATED PROPERTIES

• Acid pKa: 19.555832
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6149733
• LogD (pH = 7.4): 1.6149733
• Log P: 1.6149733
• Molar Refractivity: 65.635 cm^3
• Polarizability: 26.433105 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.288

Product Information

• Purity: 95%