sodium thiophene-2-carboxylate

• ChemBase ID: 91156
• Molecular Formular: C5H3NaO2S
• Molecular Mass: 150.13089
• Monoisotopic Mass: 149.97514462
• SMILES: s1cccc1C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1cccs1.[Na+]
• InChI: InChI=1S/C5H4O2S.Na/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1
• InChIKey: LKYIPGJOXSVWPX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium thiophene-2-carboxylate
• IUPAC Traditional name: sodium thiophene-2-carboxylate
• Synonyms: Sodium thiophene-2-carboxylate

Database IDs

• CAS Number: 25112-68-9
• MDL Number: MFCD00064334
• PubChem SID: 162077860
• PubChem CID: 23672340

CALCULATED PROPERTIES

• Acid pKa: 3.3420606
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.59915835
• LogD (pH = 7.4): -1.8731365
• Log P: 1.5437101
• Molar Refractivity: 41.0412 cm^3
• Polarizability: 11.306306 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%