3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195458
• Molecular Formular: C31H33NO6S
• Molecular Mass: 547.66182
• Monoisotopic Mass: 547.20285878
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C31H33NO6S/c1-5-6-12-27(32-39(35,36)24-15-13-20(2)14-16-24)31(34)37-28-18-17-25-21(3)26(19-23-10-8-7-9-11-23)30(33)38-29(25)22(28)4/h7-11,13-18,27,32H,5-6,12,19H2,1-4H3/t27-/m1/s1
• InChIKey: RZAHEOAOGUZTFM-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251368
• PubChem CID: 3846407

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.1754813
• LogD (pH = 7.4): 7.1750665
• Log P: 7.1754866
• Molar Refractivity: 150.8719 cm^3
• Polarizability: 59.16399 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds