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

• ChemBase ID: 197695
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)C)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-6-19(24-31(27,28)17-9-7-13(2)8-10-17)23(26)29-20-12-11-18-14(3)15(4)22(25)30-21(18)16(20)5/h7-12,19,24H,6H2,1-5H3/t19-/m1/s1
• InChIKey: CSOYJGOZFRGVTF-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253605
• PubChem CID: 3755925

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7079716
• LogD (pH = 7.4): 4.7075567
• Log P: 4.707977
• Molar Refractivity: 116.9739 cm^3
• Polarizability: 45.915844 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds