methyl 2-methanesulfonamido-3-methylbutanoate

• ChemBase ID: 260245
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S(=O)(=O)(NC(C(=O)OC)C(C)C)C
• Canonical SMILES: COC(=O)C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C7H15NO4S/c1-5(2)6(7(9)12-3)8-13(4,10)11/h5-6,8H,1-4H3
• InChIKey: JBMBBHHSTGUNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methanesulfonamido-3-methylbutanoate
• IUPAC Traditional name: methyl 2-methanesulfonamido-3-methylbutanoate
• Synonyms: methyl 2-methanesulfonamido-3-methylbutanoate

Database IDs

• MDL Number: MFCD12197358
• PubChem SID: 164316155
• PubChem CID: 23199094

CALCULATED PROPERTIES

• Acid pKa: 8.732096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23166202
• LogD (pH = 7.4): -0.24889661
• Log P: -0.23143663
• Molar Refractivity: 47.3068 cm^3
• Polarizability: 19.824057 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 0.812

Product Information

• Purity: 95%