4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 197261
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)C
• Canonical SMILES: O=C(Oc1cc(C)cc2c1c(C)cc(=O)o2)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-16-8-10-19(11-9-16)32(28,29)25-12-6-4-5-7-22(26)30-20-13-17(2)14-21-24(20)18(3)15-23(27)31-21/h8-11,13-15,25H,4-7,12H2,1-3H3
• InChIKey: CTRJSRVBDBZSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164253171
• PubChem CID: 1750751

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6359463
• LogD (pH = 7.4): 4.63557
• Log P: 4.635951
• Molar Refractivity: 122.2553 cm^3
• Polarizability: 47.75258 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