sodium 4-acetamidobenzene-1-sulfinate

• ChemBase ID: 158856
• Molecular Formular: C8H8NNaO3S
• Molecular Mass: 221.20879
• Monoisotopic Mass: 221.0122584
• SMILES: c1(ccc(cc1)S(=O)[O-])NC(=O)C.[Na+]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)[O-].[Na+]
• InChI: InChI=1S/C8H9NO3S.Na/c1-6(10)9-7-2-4-8(5-3-7)13(11)12;/h2-5H,1H3,(H,9,10)(H,11,12);/q;+1/p-1
• InChIKey: CPCFZBOTLAEGND-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-acetamidobenzene-1-sulfinate
• IUPAC Traditional name: sodium 4-acetamidobenzenesulfinate
• Synonyms: 4-(Acetylamino)benzenesulfinic Acid Sodium Salt; p-Acetamidobenzenesulphinic Acid Sodium Salt; p-Sulfinoacetanilide Sodium Salt; Sodium 4-(Acetylamino)benzenesulfinate; Sodium 4-Acetamidobenzenesulfinate; Sodium p-Acetamidobenzenesulfinate; 4-Acetamidobenzenesulfinic Acid Sodium Salt

Database IDs

• CAS Number: 15898-43-8
• PubChem SID: 162252991
• PubChem CID: 23666794

CALCULATED PROPERTIES

• Acid pKa: 1.4447312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.193353
• LogD (pH = 7.4): -2.202204
• Log P: 0.17408068
• Molar Refractivity: 50.9454 cm^3
• Polarizability: 19.199951 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A141871

The Sodium salt of 4-Acetamidobenzenesulfinic Acid, a component used in the preparation of Cyanine dyes.

REFERENCES

• Kim, H., et al.: J. Pharm. Biomed. Anal., 27, 51 (2002)
• Santelli-Rouvier, C., et al.: Eur. J. Med. Chem., 39, 735 (2002)