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

• ChemBase ID: 195792
• Molecular Formular: C27H27NO7S
• Molecular Mass: 509.57078
• Monoisotopic Mass: 509.15082321
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H27NO7S/c1-18-7-11-21(12-8-18)36(31,32)28-15-5-3-4-6-26(29)34-20-10-14-23-22-13-9-19(33-2)16-24(22)27(30)35-25(23)17-20/h7-14,16-17,28H,3-6,15H2,1-2H3
• InChIKey: XMOJFNOXSVBGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251702
• PubChem CID: 1799396

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8074265
• LogD (pH = 7.4): 4.8070507
• Log P: 4.8074317
• Molar Refractivity: 134.7858 cm^3
• Polarizability: 54.051254 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds