3-{[(4-nitrophenyl)methyl]sulfanyl}thiophene-2-carboxylic acid

• ChemBase ID: 39643
• Molecular Formular: C12H9NO4S2
• Molecular Mass: 295.33416
• Monoisotopic Mass: 294.99729977
• SMILES: c1(c(ccs1)SCc1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CSc1ccsc1C(=O)O
• InChI: InChI=1S/C12H9NO4S2/c14-12(15)11-10(5-6-18-11)19-7-8-1-3-9(4-2-8)13(16)17/h1-6H,7H2,(H,14,15)
• InChIKey: GXIYZTHOYHYVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-nitrophenyl)methyl]sulfanyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-{[(4-nitrophenyl)methyl]sulfanyl}thiophene-2-carboxylic acid
• Synonyms: 3-[(4-Nitrobenzyl)sulfanyl]-2-thiophene-carboxylic acid; 3-[(4-nitrobenzyl)sulfanyl]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD01316316
• PubChem SID: 161002950
• PubChem CID: 1480254

CALCULATED PROPERTIES

• Acid pKa: 3.2717435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5229707
• LogD (pH = 7.4): 0.30067286
• Log P: 3.7326066
• Molar Refractivity: 74.9495 cm^3
• Polarizability: 27.774105 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 201 °C; 198-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%