4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 198147
• Molecular Formular: C26H23NO7S
• Molecular Mass: 493.52832
• Monoisotopic Mass: 493.11952308
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H23NO7S/c1-17-3-10-21(11-4-17)35(30,31)27-14-13-25(28)33-20-9-12-22-23(16-26(29)34-24(22)15-20)18-5-7-19(32-2)8-6-18/h3-12,15-16,27H,13-14H2,1-2H3
• InChIKey: RFRVHNLWKYSHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164254057
• PubChem CID: 1752555

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9208589
• LogD (pH = 7.4): 3.9204812
• Log P: 3.9208636
• Molar Refractivity: 138.991 cm^3
• Polarizability: 50.72778 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds