ethyl 2-(benzenesulfonyl)acetate

• ChemBase ID: 83727
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H12O4S/c1-2-14-10(11)8-15(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: NJBWORPRIRNTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzenesulfonyl)acetate
• IUPAC Traditional name: ethyl 2-(benzenesulfonyl)acetate
• Synonyms: [(2-Ethoxy-2-oxoethyl)sulphonyl]benzene; Ethyl (benzenesulphonyl)acetate; Ethyl 2-(phenylsulfonyl)acetate

Database IDs

• CAS Number: 7605-30-3
• MDL Number: MFCD00025041
• PubChem SID: 162070844
• PubChem CID: 82078

CALCULATED PROPERTIES

• Acid pKa: 12.537449
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2508073
• LogD (pH = 7.4): 1.2508042
• Log P: 1.2508073
• Molar Refractivity: 55.4149 cm^3
• Polarizability: 22.640676 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44°C
• Boiling Point: 135°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%