3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 198072
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)CCNS(=O)(=O)c1ccc(cc1)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO6S/c1-18-9-11-22(12-10-18)36(32,33)29-14-13-26(30)34-24-15-19(2)16-25-27(24)20(3)23(28(31)35-25)17-21-7-5-4-6-8-21/h4-12,15-16,29H,13-14,17H2,1-3H3
• InChIKey: URUFOKOJLHMXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253982
• PubChem CID: 1752371

CALCULATED PROPERTIES

• Molar Refractivity: 137.3514 cm^3
• Polarizability: 53.64492 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• LogD (pH = 5.5): 5.4320707
• LogD (pH = 7.4): 5.431693
• Log P: 5.4320755
• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds