3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 196318
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)C)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)c1ccccc1
• InChI: InChI=1S/C27H25NO6S/c1-16-10-12-21(13-11-16)35(31,32)28-24(20-8-6-5-7-9-20)27(30)33-23-15-14-22-17(2)18(3)26(29)34-25(22)19(23)4/h5-15,24,28H,1-4H3/t24-/m1/s1
• InChIKey: KTSKPVWJBABQHH-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

Database IDs

• PubChem SID: 164252228
• PubChem CID: 4352071

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.553114
• LogD (pH = 7.4): 5.552685
• Log P: 5.5531197
• Molar Refractivity: 132.3139 cm^3
• Polarizability: 51.802216 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds