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

• ChemBase ID: 196802
• Molecular Formular: C25H23NO7S
• Molecular Mass: 481.51762
• Monoisotopic Mass: 481.11952308
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H23NO7S/c1-15-4-7-18(8-5-15)34(29,30)26-13-12-23(27)32-22-11-10-20-19-9-6-17(31-3)14-21(19)25(28)33-24(20)16(22)2/h4-11,14,26H,12-13H2,1-3H3
• InChIKey: WKOSNIJSGRBXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252712
• PubChem CID: 1749636

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1430497
• LogD (pH = 7.4): 4.142672
• Log P: 4.1430545
• Molar Refractivity: 125.87 cm^3
• Polarizability: 50.299946 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds