8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197772
• Molecular Formular: C24H21NO7S
• Molecular Mass: 467.49104
• Monoisotopic Mass: 467.10387302
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H21NO7S/c1-14-4-8-18(9-5-14)33(28,29)25-15(2)23(26)31-17-7-11-20-19-10-6-16(30-3)12-21(19)24(27)32-22(20)13-17/h4-13,15,25H,1-3H3/t15-/m1/s1
• InChIKey: XDEADLICNLNGPF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253682
• PubChem CID: 1751861

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9613793
• LogD (pH = 7.4): 3.9609652
• Log P: 3.9613845
• Molar Refractivity: 120.6233 cm^3
• Polarizability: 48.53591 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds