2-(pyridin-3-ylformamido)ethane-1-sulfonic acid

• ChemBase ID: 182070
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(CCNC(=O)c1cnccc1)O
• Canonical SMILES: O=C(c1cccnc1)NCCS(=O)(=O)O
• InChI: InChI=1S/C8H10N2O4S/c11-8(7-2-1-3-9-6-7)10-4-5-15(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
• InChIKey: PWDVAASLIBJOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylformamido)ethane-1-sulfonic acid
• IUPAC Traditional name: 2-(pyridin-3-ylformamido)ethanesulfonic acid

Database IDs

• PubChem SID: 164237980
• PubChem CID: 3368388

CALCULATED PROPERTIES

• Acid pKa: -1.4231621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5226028
• LogD (pH = 7.4): -3.5261722
• Log P: -3.29105
• Molar Refractivity: 52.5625 cm^3
• Polarizability: 20.736177 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds