sodium 5-formylfuran-2-sulfonate

• ChemBase ID: 78649
• Molecular Formular: C5H3NaO5S
• Molecular Mass: 198.12909
• Monoisotopic Mass: 197.95988848
• SMILES: S(=O)(=O)(c1ccc(o1)C=O)O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)c1ccc(o1)C=O
• InChI: InChI=1S/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9);/q;+1/p-1
• InChIKey: ZTJAVDOZUQPVAV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-formylfuran-2-sulfonate
• IUPAC Traditional name: sodium 5-formylfuran-2-sulfonate
• Synonyms: sodium 5-formylthiophene-2-sulphonate

Database IDs

• MDL Number: MFCD00003231
• PubChem SID: 162043412
• PubChem CID: 3772036

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4224
• LogD (pH = 7.4): 0.4224
• Log P: 0.4224
• Molar Refractivity: 33.6943 cm^3
• Polarizability: 15.8863735 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true