8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 198036
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO6S/c1-4-8-24(29-36(32,33)21-13-11-18(2)12-14-21)28(31)34-25-16-15-22-23(20-9-6-5-7-10-20)17-26(30)35-27(22)19(25)3/h5-7,9-17,24,29H,4,8H2,1-3H3/t24-/m1/s1
• InChIKey: FYZSJFQODXCSLK-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253946
• PubChem CID: 3346114

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.890794
• LogD (pH = 7.4): 5.890379
• Log P: 5.890799
• Molar Refractivity: 146.4885 cm^3
• Polarizability: 53.636803 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds