2-{[2-(benzenesulfonyl)ethyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 22359
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: C(=O)(c1cccnc1SCCS(=O)(=O)c1ccccc1)O
• Canonical SMILES: OC(=O)c1cccnc1SCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO4S2/c16-14(17)12-7-4-8-15-13(12)20-9-10-21(18,19)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
• InChIKey: LYXDTDBDUWKOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(benzenesulfonyl)ethyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(benzenesulfonyl)ethyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-(2-(Phenylsulfonyl)ethylthio)nicotinic acid; 2-[2-(Phenylsulfonyl)ethylthio]pyridine-3-carboxylic acid; 2-[2-(Phenylsulfonyl)ethylthio]nicotinic acid; 2-[2-(苯基磺酰)乙基硫代]烟酸

Database IDs

• CAS Number: 175203-21-1
• MDL Number: MFCD00068041
• PubChem SID: 160985666
• PubChem CID: 2821350

CALCULATED PROPERTIES

• Acid pKa: 3.7024906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32754877
• LogD (pH = 7.4): -1.1526289
• Log P: 2.0170093
• Molar Refractivity: 82.0289 cm^3
• Polarizability: 32.277184 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%