ethyl 2-(4-butoxybenzenesulfonyl)propanoate

• ChemBase ID: 811856
• Molecular Formular: C15H22O5S
• Molecular Mass: 314.39718
• Monoisotopic Mass: 314.1187948
• SMILES: C(=O)(C(C)S(=O)(=O)c1ccc(cc1)OCCCC)OCC
• Canonical SMILES: CCCCOc1ccc(cc1)S(=O)(=O)C(C(=O)OCC)C
• InChI: InChI=1S/C15H22O5S/c1-4-6-11-20-13-7-9-14(10-8-13)21(17,18)12(3)15(16)19-5-2/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: PVTPRNSKFBHAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-butoxybenzenesulfonyl)propanoate
• IUPAC Traditional name: ethyl 2-(4-butoxybenzenesulfonyl)propanoate
• Synonyms: 2-[(4-BUTOXYPHENYL)SULFONYL] PROPANOIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 12.99635
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9857993
• LogD (pH = 7.4): 2.9857981
• Log P: 2.9857993
• Molar Refractivity: 80.2456 cm^3
• Polarizability: 32.511307 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%