methyl 3-(chlorosulfonyl)-2-methylpropanoate

• ChemBase ID: 234937
• Molecular Formular: C5H9ClO4S
• Molecular Mass: 200.64056
• Monoisotopic Mass: 199.99100745
• SMILES: S(=O)(=O)(CC(C(=O)OC)C)Cl
• Canonical SMILES: COC(=O)C(CS(=O)(=O)Cl)C
• InChI: InChI=1S/C5H9ClO4S/c1-4(5(7)10-2)3-11(6,8)9/h4H,3H2,1-2H3
• InChIKey: LFTQHJQRKFCQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-2-methylpropanoate
• Synonyms: methyl 3-(chlorosulfonyl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD09057592
• PubChem SID: 164290847
• PubChem CID: 16642486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36108834
• LogD (pH = 7.4): 0.36108834
• Log P: 0.36108834
• Molar Refractivity: 40.3546 cm^3
• Polarizability: 17.017654 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.585

Product Information

• Purity: 95%