2-hydroxy-5-(methoxycarbonyl)pyridine-3-sulfonic acid

• ChemBase ID: 248952
• Molecular Formular: C7H7NO6S
• Molecular Mass: 233.19858
• Monoisotopic Mass: 232.99940795
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cnc1O)O
• Canonical SMILES: COC(=O)c1cnc(c(c1)S(=O)(=O)O)O
• InChI: InChI=1S/C7H7NO6S/c1-14-7(10)4-2-5(15(11,12)13)6(9)8-3-4/h2-3H,1H3,(H,8,9)(H,11,12,13)
• InChIKey: BAFGQGMYTFJPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(methoxycarbonyl)pyridine-3-sulfonic acid
• IUPAC Traditional name: 2-hydroxy-5-(methoxycarbonyl)pyridine-3-sulfonic acid
• Synonyms: 2-hydroxy-5-(methoxycarbonyl)pyridine-3-sulfonic acid

Database IDs

• PubChem SID: 164304862
• PubChem CID: 71758621

CALCULATED PROPERTIES

• Acid pKa: -4.4909325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4955494
• LogD (pH = 7.4): -1.4955518
• Log P: -1.4684798
• Molar Refractivity: 48.8433 cm^3
• Polarizability: 19.366047 Å^3
• Polar Surface Area: 113.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.651

Product Information

• Purity: 95%