3-nitrothiophene-2-carboxylic acid

• ChemBase ID: 257863
• Molecular Formular: C5H3NO4S
• Molecular Mass: 173.14662
• Monoisotopic Mass: 172.97827858
• SMILES: c1(c(C(=O)O)scc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C5H3NO4S/c7-5(8)4-3(6(9)10)1-2-11-4/h1-2H,(H,7,8)
• InChIKey: LTFGKKLLQUAPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-nitrothiophene-2-carboxylic acid
• Synonyms: 3-nitrothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD04037320
• PubChem SID: 164313773
• PubChem CID: 1201497

CALCULATED PROPERTIES

• Acid pKa: 3.5347679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47453076
• LogD (pH = 7.4): -1.8810136
• Log P: 1.4836943
• Molar Refractivity: 37.5288 cm^3
• Polarizability: 13.545512 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%