ethyl 2-(chlorosulfonyl)-2-methylpropanoate

• ChemBase ID: 286344
• Molecular Formular: C6H11ClO4S
• Molecular Mass: 214.66714
• Monoisotopic Mass: 214.00665751
• SMILES: S(=O)(=O)(C(C(=O)OCC)(C)C)Cl
• Canonical SMILES: CCOC(=O)C(S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C6H11ClO4S/c1-4-11-5(8)6(2,3)12(7,9)10/h4H2,1-3H3
• InChIKey: JDPDYSDJJGMSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chlorosulfonyl)-2-methylpropanoate
• IUPAC Traditional name: ethyl 2-(chlorosulfonyl)-2-methylpropanoate
• Synonyms: ethyl 2-(chlorosulfonyl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD09759117
• PubChem SID: 180671875
• PubChem CID: 12225108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2438059
• LogD (pH = 7.4): 1.2438059
• Log P: 1.2438059
• Molar Refractivity: 45.2841 cm^3
• Polarizability: 18.82283 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.056

Product Information

• Purity: 95%