ethyl 2-(butane-2-sulfonyl)acetate

• ChemBase ID: 262535
• Molecular Formular: C8H16O4S
• Molecular Mass: 208.27524
• Monoisotopic Mass: 208.07692999
• SMILES: S(=O)(=O)(CC(=O)OCC)C(CC)C
• Canonical SMILES: CCOC(=O)CS(=O)(=O)C(CC)C
• InChI: InChI=1S/C8H16O4S/c1-4-7(3)13(10,11)6-8(9)12-5-2/h7H,4-6H2,1-3H3
• InChIKey: NUGWPXVQHVOKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(butane-2-sulfonyl)acetate
• IUPAC Traditional name: ethyl 2-(butane-2-sulfonyl)acetate
• Synonyms: ethyl 2-(butane-2-sulfonyl)acetate

Database IDs

• MDL Number: MFCD12171487
• PubChem SID: 164318445
• PubChem CID: 43444432

CALCULATED PROPERTIES

• Acid pKa: 11.3653145
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73656446
• LogD (pH = 7.4): 0.7365181
• Log P: 0.73656505
• Molar Refractivity: 49.4117 cm^3
• Polarizability: 20.482382 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%