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

• ChemBase ID: 197425
• Molecular Formular: C26H25NO7S
• Molecular Mass: 495.5442
• Monoisotopic Mass: 495.13517315
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H25NO7S/c1-4-5-23(27-35(30,31)19-10-6-16(2)7-11-19)26(29)33-18-9-13-21-20-12-8-17(32-3)14-22(20)25(28)34-24(21)15-18/h6-15,23,27H,4-5H2,1-3H3/t23-/m1/s1
• InChIKey: FETJSBWFVIXOCM-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253335
• PubChem CID: 3758408

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.92847
• LogD (pH = 7.4): 4.9280553
• Log P: 4.9284754
• Molar Refractivity: 129.7483 cm^3
• Polarizability: 52.21212 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