3,4-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195450
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-16-8-11-20(12-9-16)32(28,29)25-14-6-4-5-7-23(26)30-19-10-13-21-17(2)18(3)24(27)31-22(21)15-19/h8-13,15,25H,4-7,14H2,1-3H3
• InChIKey: CAZHHFAQOMZSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164251360
• PubChem CID: 1749007

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.518075
• LogD (pH = 7.4): 4.5176992
• Log P: 4.51808
• Molar Refractivity: 121.5712 cm^3
• Polarizability: 47.825512 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds