2-(1-methanesulfonylpiperidin-4-yl)acetic acid

• ChemBase ID: 62294
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S(=O)(=O)(N1CCC(CC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C8H15NO4S/c1-14(12,13)9-4-2-7(3-5-9)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: OBQRJDKKTBFCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methanesulfonylpiperidin-4-yl)acetic acid
• IUPAC Traditional name: (1-methanesulfonylpiperidin-4-yl)acetic acid
• Synonyms: (1-Methanesulfonyl-piperidin-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD11585618
• PubChem SID: 162028033
• PubChem CID: 28280442

CALCULATED PROPERTIES

• Acid pKa: 3.9837253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3512983
• LogD (pH = 7.4): -3.9945157
• Log P: -0.8261853
• Molar Refractivity: 50.8173 cm^3
• Polarizability: 20.704468 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false