6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 197594
• Molecular Formular: C24H26ClNO6S
• Molecular Mass: 491.98434
• Monoisotopic Mass: 491.11693624
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2c(c(c(c(=O)o2)C)C)cc1Cl
• Canonical SMILES: O=C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H26ClNO6S/c1-15-8-10-18(11-9-15)33(29,30)26-12-6-4-5-7-23(27)31-22-14-21-19(13-20(22)25)16(2)17(3)24(28)32-21/h8-11,13-14,26H,4-7,12H2,1-3H3
• InChIKey: BPXURWLJICKTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253504
• PubChem CID: 1751359

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.12212
• LogD (pH = 7.4): 5.1217437
• Log P: 5.1221247
• Molar Refractivity: 126.376 cm^3
• Polarizability: 49.747276 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds