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

• ChemBase ID: 195807
• Molecular Formular: C28H29NO7S
• Molecular Mass: 523.59736
• Monoisotopic Mass: 523.16647327
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)ccc(c3)OC)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H29NO7S/c1-5-6-7-24(29-37(32,33)20-11-8-17(2)9-12-20)28(31)35-25-15-14-22-21-13-10-19(34-4)16-23(21)27(30)36-26(22)18(25)3/h8-16,24,29H,5-7H2,1-4H3/t24-/m1/s1
• InChIKey: JQBYQHSTUUAWQB-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251717
• PubChem CID: 3553998

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.8864603
• LogD (pH = 7.4): 5.8860455
• Log P: 5.8864655
• Molar Refractivity: 139.3905 cm^3
• Polarizability: 55.815918 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds