4-butyl-2-oxo-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195543
• Molecular Formular: C26H31NO6S
• Molecular Mass: 485.59244
• Monoisotopic Mass: 485.18720872
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2oc(=O)cc(c2cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-3-4-8-20-17-26(29)33-24-18-21(12-15-23(20)24)32-25(28)9-6-5-7-16-27-34(30,31)22-13-10-19(2)11-14-22/h10-15,17-18,27H,3-9,16H2,1-2H3
• InChIKey: JAJKYCLWXRLFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251453
• PubChem CID: 3739653

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4562306
• LogD (pH = 7.4): 5.4558544
• Log P: 5.4562354
• Molar Refractivity: 131.0171 cm^3
• Polarizability: 51.500305 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds