pyridine-2-sulfonic acid

• ChemBase ID: 89684
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: n1c(cccc1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C5H5NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-4H,(H,7,8,9)
• InChIKey: KZVLNAGYSAKYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2-sulfonic acid
• IUPAC Traditional name: pyridine-2-sulfonic acid
• Synonyms: Pyridine-2-sulphonic acid; 2-Pyridinesulfonic acid; 2-吡啶磺酸

Database IDs

• CAS Number: 15103-48-7
• MDL Number: MFCD00234080
• PubChem SID: 24884543; 162076547
• PubChem CID: 94849

CALCULATED PROPERTIES

• Acid pKa: -3.5817811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8454807
• LogD (pH = 7.4): -1.8454614
• Log P: -2.1126719
• Molar Refractivity: 34.8371 cm^3
• Polarizability: 14.133213 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-249 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H5NO3S

DETAILS

Sigma Aldrich - 661759

Packaging
1, 10 g in glass bottle