2-[(4-chlorophenyl)formamido]ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 229389
• Molecular Formular: C16H16ClNO4S
• Molecular Mass: 353.82054
• Monoisotopic Mass: 353.04885668
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H16ClNO4S/c1-12-2-8-15(9-3-12)23(20,21)22-11-10-18-16(19)13-4-6-14(17)7-5-13/h2-9H,10-11H2,1H3,(H,18,19)
• InChIKey: FSAQGUUQZOCDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-[(4-chlorophenyl)formamido]ethyl 4-methylbenzenesulfonate
• Synonyms: Toluene-4-sulfonic acid 2-(4-chloro-benzoylamino)-ethyl ester

Database IDs

• MDL Number: MFCD03966875
• PubChem SID: 164285299
• PubChem CID: 2392281

CALCULATED PROPERTIES

• Acid pKa: 14.717475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5256164
• LogD (pH = 7.4): 3.5256166
• Log P: 3.5256166
• Molar Refractivity: 89.0729 cm^3
• Polarizability: 34.95288 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.353

Product Information

• Purity: 95%