2-(pyridin-4-ylmethanesulfonyl)acetic acid

• ChemBase ID: 260767
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(CC(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccncc1
• InChI: InChI=1S/C8H9NO4S/c10-8(11)6-14(12,13)5-7-1-3-9-4-2-7/h1-4H,5-6H2,(H,10,11)
• InChIKey: LGTYBFMIHRFWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylmethanesulfonyl)acetic acid
• IUPAC Traditional name: pyridin-4-ylmethanesulfonylacetic acid
• Synonyms: 2-[(pyridin-4-ylmethane)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD09941778
• PubChem SID: 164316677
• PubChem CID: 24702598

CALCULATED PROPERTIES

• Acid pKa: 3.0368035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4526544
• LogD (pH = 7.4): -3.9367332
• Log P: -1.8737383
• Molar Refractivity: 48.7413 cm^3
• Polarizability: 19.763956 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.964

Product Information

• Purity: 95%