methyl 3-(N-methanesulfonylmethanesulfonamido)propanoate

• ChemBase ID: 72220
• Molecular Formular: C6H13NO6S2
• Molecular Mass: 259.30052
• Monoisotopic Mass: 259.01842914
• SMILES: N(S(=O)(=O)C)(S(=O)(=O)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN(S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C6H13NO6S2/c1-13-6(8)4-5-7(14(2,9)10)15(3,11)12/h4-5H2,1-3H3
• InChIKey: IRMZNRNJUUFUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(N-methanesulfonylmethanesulfonamido)propanoate
• IUPAC Traditional name: methyl 3-(N-methanesulfonylmethanesulfonamido)propanoate
• Synonyms: Methyl N,N-bis(methylsulfonyl)-beta-alaninate

Database IDs

• PubChem SID: 162104058
• PubChem CID: 44616137

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9670362
• LogD (pH = 7.4): -1.9670362
• Log P: -1.9670362
• Molar Refractivity: 51.6836 cm^3
• Polarizability: 22.356026 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT