(2S)-3-hydroxy-2-methanesulfonamidopropanoic acid

• ChemBase ID: 282839
• Molecular Formular: C4H9NO5S
• Molecular Mass: 183.18296
• Monoisotopic Mass: 183.02014339
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CO)C
• Canonical SMILES: OC[C@@H](C(=O)O)NS(=O)(=O)C
• InChI: InChI=1S/C4H9NO5S/c1-11(9,10)5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m0/s1
• InChIKey: KXSCWYXDGYJSFM-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-methanesulfonamidopropanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-methanesulfonamidopropanoic acid
• Synonyms: (2S)-3-hydroxy-2-methanesulfonamidopropanoic acid

Database IDs

• MDL Number: MFCD12796049
• PubChem SID: 180668370
• PubChem CID: 40618715

CALCULATED PROPERTIES

• Acid pKa: 2.9758852
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.796126
• LogD (pH = 7.4): -5.788387
• Log P: -2.3117359
• Molar Refractivity: 35.0858 cm^3
• Polarizability: 14.890051 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.573

Product Information

• Purity: 95%