(2S)-1-methanesulfonylpyrrolidine-2-carboxylic acid

• ChemBase ID: 262755
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)CCC1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C6H11NO4S/c1-12(10,11)7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: OGVCJOXRWBEJDW-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methanesulfonylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-methanesulfonylpyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-methanesulfonylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863544
• PubChem SID: 164318665
• PubChem CID: 2088710

CALCULATED PROPERTIES

• Acid pKa: 3.2468176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2253604
• LogD (pH = 7.4): -4.4289937
• Log P: -0.9921603
• Molar Refractivity: 41.2312 cm^3
• Polarizability: 17.080664 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.011

Product Information

• Purity: 95%