3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 197535
• Molecular Formular: C30H31NO6S
• Molecular Mass: 533.63524
• Monoisotopic Mass: 533.18720872
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C30H31NO6S/c1-21-12-15-25(16-13-21)38(34,35)31-18-8-4-7-11-29(32)36-24-14-17-26-22(2)27(30(33)37-28(26)20-24)19-23-9-5-3-6-10-23/h3,5-6,9-10,12-17,20,31H,4,7-8,11,18-19H2,1-2H3
• InChIKey: LVFJQPRHPVHQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164253445
• PubChem CID: 1751269

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.096448
• LogD (pH = 7.4): 6.0960717
• Log P: 6.0964527
• Molar Refractivity: 146.2672 cm^3
• Polarizability: 57.3984 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds