sodium 5-formylfuran-2-sulfonate

• ChemBase ID: 122863
• Molecular Formular: C5H3NaO5S
• Molecular Mass: 198.12909
• Monoisotopic Mass: 197.95988848
• SMILES: S(=O)(=O)(c1oc(cc1)C=O)[O-].[Na+]
• Canonical SMILES: O=Cc1ccc(o1)S(=O)(=O)[O-].[Na+]
• 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-formylfuran-2-sulfonate; Furfural-5-sulfonic acid sodium salt; 5-Formylfuran-2-sulfonic acid sodium salt; 5-甲酰基-2-呋喃磺酸钠

Database IDs

• CAS Number: 31795-44-5
• EC Number: 250-810-5
• MDL Number: MFCD00003231; MFCD08061349
• Beilstein Number: 4340591
• PubChem SID: 162217216
• PubChem CID: 3772036

CALCULATED PROPERTIES

• Acid pKa: -4.0771155
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3602061
• LogD (pH = 7.4): -2.3602064
• Log P: -2.3169003
• Molar Refractivity: 33.787 cm^3
• Polarizability: 13.894557 Å^3
• Polar Surface Area: 87.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 299 - 301°C
• Hydrophobicity(logP): -5.256

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%
• Salt Data: Na+