2-(pyridine-3-sulfonamido)acetic acid

• ChemBase ID: 253073
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(c1cnccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C7H8N2O4S/c10-7(11)5-9-14(12,13)6-2-1-3-8-4-6/h1-4,9H,5H2,(H,10,11)
• InChIKey: ATIOLTOEDAOGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-3-sulfonamido)acetic acid
• IUPAC Traditional name: pyridine-3-sulfonamidoacetic acid
• Synonyms: [(pyridin-3-ylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD08691338
• PubChem SID: 164308983
• PubChem CID: 14676503

CALCULATED PROPERTIES

• Acid pKa: 2.484269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8498185
• LogD (pH = 7.4): -4.4526353
• Log P: -1.1084547
• Molar Refractivity: 47.0403 cm^3
• Polarizability: 19.08944 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.268

Product Information

• Purity: 95%