ethyl 2-(4-chlorobenzenesulfonyl)acetate

• ChemBase ID: 82377
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO4S/c1-2-15-10(12)7-16(13,14)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: BKBFOPDOLZURHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorobenzenesulfonyl)acetate
• IUPAC Traditional name: ethyl 2-(4-chlorobenzenesulfonyl)acetate
• Synonyms: Ethyl 2-[(4-chlorophenyl)sulphonyl]acetate

Database IDs

• CAS Number: 3636-65-5
• MDL Number: MFCD00018662
• PubChem SID: 162069496
• PubChem CID: 560081

CALCULATED PROPERTIES

• Acid pKa: 8.249535
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8540807
• LogD (pH = 7.4): 1.7974961
• Log P: 1.854852
• Molar Refractivity: 60.2197 cm^3
• Polarizability: 24.579529 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179-180°C/2mm

Safety Information

• Storage Warning: Harmful