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

• ChemBase ID: 197254
• Molecular Formular: C27H27NO7S
• Molecular Mass: 509.57078
• Monoisotopic Mass: 509.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H27NO7S/c1-4-5-6-24(28-36(31,32)20-11-7-17(2)8-12-20)27(30)34-19-10-14-22-21-13-9-18(33-3)15-23(21)26(29)35-25(22)16-19/h7-16,24,28H,4-6H2,1-3H3/t24-/m1/s1
• InChIKey: RIFJSSDJTDTUSJ-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253164
• PubChem CID: 3681078

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.373039
• LogD (pH = 7.4): 5.372624
• Log P: 5.373044
• Molar Refractivity: 134.3493 cm^3
• Polarizability: 54.05103 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