ethyl 2-{2-[(4-chlorobenzenesulfonyl)methyl]phenoxy}acetate

• ChemBase ID: 82662
• Molecular Formular: C17H17ClO5S
• Molecular Mass: 368.83188
• Monoisotopic Mass: 368.04852232
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Cc1c(cccc1)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccccc1CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClO5S/c1-2-22-17(19)11-23-16-6-4-3-5-13(16)12-24(20,21)15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3
• InChIKey: KJZCGMLGGSQSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(4-chlorobenzenesulfonyl)methyl]phenoxy}acetate
• IUPAC Traditional name: ethyl 2-{2-[(4-chlorobenzenesulfonyl)methyl]phenoxy}acetate
• Synonyms: ethyl 2-(2-{[(4-chlorophenyl)sulphonyl]methyl}phenoxy)acetate

Database IDs

• CAS Number: 175202-86-5
• MDL Number: MFCD00052140
• PubChem SID: 162069781
• PubChem CID: 2778911

CALCULATED PROPERTIES

• Acid pKa: 16.527115
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1172755
• LogD (pH = 7.4): 3.1172755
• Log P: 3.1172755
• Molar Refractivity: 91.4615 cm^3
• Polarizability: 36.631145 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true