2-methanesulfonamido-2-methylpropanoic acid

• ChemBase ID: 279331
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(NC(C(=O)O)(C)C)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)C)(C)C
• InChI: InChI=1S/C5H11NO4S/c1-5(2,4(7)8)6-11(3,9)10/h6H,1-3H3,(H,7,8)
• InChIKey: OQMNUMTTWCSWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-2-methylpropanoic acid
• IUPAC Traditional name: 2-methanesulfonamido-2-methylpropanoic acid
• Synonyms: 2-methanesulfonamido-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD07403637
• PubChem SID: 164335241
• PubChem CID: 7446989

CALCULATED PROPERTIES

• Acid pKa: 3.255436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0571158
• LogD (pH = 7.4): -4.26718
• Log P: -0.83206004
• Molar Refractivity: 38.2554 cm^3
• Polarizability: 15.96749 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): -0.168

Product Information

• Purity: 95%