methyl 3-[(chlorosulfonyl)(methyl)amino]propanoate

• ChemBase ID: 282784
• Molecular Formular: C5H10ClNO4S
• Molecular Mass: 215.6552
• Monoisotopic Mass: 215.00190649
• SMILES: S(=O)(=O)(N(CCC(=O)OC)C)Cl
• Canonical SMILES: COC(=O)CCN(S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H10ClNO4S/c1-7(12(6,9)10)4-3-5(8)11-2/h3-4H2,1-2H3
• InChIKey: SQTDUFWMFSDGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(chlorosulfonyl)(methyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(chlorosulfonyl)(methyl)amino]propanoate
• Synonyms: methyl 3-[(chlorosulfonyl)(methyl)amino]propanoate

Database IDs

• MDL Number: MFCD16054451
• PubChem SID: 180668315
• PubChem CID: 54595513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34278944
• LogD (pH = 7.4): -0.34278944
• Log P: -0.34278944
• Molar Refractivity: 44.2244 cm^3
• Polarizability: 18.191422 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.308

Product Information

• Purity: 95%