propan-2-yl 2-(chlorosulfonyl)acetate

• ChemBase ID: 245380
• Molecular Formular: C5H9ClO4S
• Molecular Mass: 200.64056
• Monoisotopic Mass: 199.99100745
• SMILES: S(=O)(=O)(CC(=O)OC(C)C)Cl
• Canonical SMILES: CC(OC(=O)CS(=O)(=O)Cl)C
• InChI: InChI=1S/C5H9ClO4S/c1-4(2)10-5(7)3-11(6,8)9/h4H,3H2,1-2H3
• InChIKey: DKMIWRZVJKBDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(chlorosulfonyl)acetate
• IUPAC Traditional name: isopropyl 2-(chlorosulfonyl)acetate
• Synonyms: propan-2-yl 2-(chlorosulfonyl)acetate

Database IDs

• MDL Number: MFCD16072947
• PubChem SID: 164301290
• PubChem CID: 23461305

CALCULATED PROPERTIES

• Acid pKa: 9.894425
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65883327
• LogD (pH = 7.4): 0.6574638
• Log P: 0.6588507
• Molar Refractivity: 40.4957 cm^3
• Polarizability: 17.018263 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.365

Product Information

• Purity: 95%