3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197371
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO6S/c1-18-9-11-22(12-10-18)36(32,33)29-16-15-26(30)34-25-14-13-23-19(2)24(17-21-7-5-4-6-8-21)28(31)35-27(23)20(25)3/h4-14,29H,15-17H2,1-3H3
• InChIKey: OMSVSRWHSWFCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253281
• PubChem CID: 1750978

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4320707
• LogD (pH = 7.4): 5.431693
• Log P: 5.4320755
• Molar Refractivity: 137.3514 cm^3
• Polarizability: 53.644867 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds