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

• ChemBase ID: 196669
• Molecular Formular: C24H21NO7S
• Molecular Mass: 467.49104
• Monoisotopic Mass: 467.10387302
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H21NO7S/c1-15-3-7-18(8-4-15)33(28,29)25-12-11-23(26)31-17-6-10-20-19-9-5-16(30-2)13-21(19)24(27)32-22(20)14-17/h3-10,13-14,25H,11-12H2,1-2H3
• InChIKey: URUKSWOUHCBGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252579
• PubChem CID: 1749370

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6296282
• LogD (pH = 7.4): 3.6292505
• Log P: 3.629633
• Molar Refractivity: 120.8288 cm^3
• Polarizability: 48.53612 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