methyl (2S)-2-methanesulfonamidopropanoate

• ChemBase ID: 262564
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(N[C@H](C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H](NS(=O)(=O)C)C
• InChI: InChI=1S/C5H11NO4S/c1-4(5(7)10-2)6-11(3,8)9/h4,6H,1-3H3/t4-/m0/s1
• InChIKey: IZXCMJYFDJATPE-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-methanesulfonamidopropanoate
• IUPAC Traditional name: methyl (2S)-2-methanesulfonamidopropanoate
• Synonyms: methyl (2S)-2-methanesulfonamidopropanoate

Database IDs

• MDL Number: MFCD12913198
• PubChem SID: 164318474
• PubChem CID: 13443882

CALCULATED PROPERTIES

• Acid pKa: 9.307882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1189917
• LogD (pH = 7.4): -1.1236562
• Log P: -1.1189319
• Molar Refractivity: 38.3112 cm^3
• Polarizability: 16.196693 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.336

Product Information

• Purity: 95%