4-acetamido(2H4)benzene-1-sulfinic acid

• ChemBase ID: 158857
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(ccc(cc1)S(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)O
• InChI: InChI=1S/C8H9NO3S/c1-6(10)9-7-2-4-8(5-3-7)13(11)12/h2-5H,1H3,(H,9,10)(H,11,12)
• InChIKey: YDQNDKBOOVXRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido(^2H₄)benzene-1-sulfinic acid
• IUPAC Traditional name: 4-acetamido(^2H₄)benzenesulfinic acid
• Synonyms: 4-(Acetylamino)benzenesulfinic Acid-d4; p-Acetamidobenzenesulphinic Acid-d4; p-Sulfinoacetanilide-d4; 4-Acetamidobenzenesulphinic Acid-d4

Database IDs

• PubChem SID: 162252992
• PubChem CID: 71312714

CALCULATED PROPERTIES

• Acid pKa: 1.4447312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.193353
• LogD (pH = 7.4): -2.202204
• Log P: 0.17408068
• Molar Refractivity: 52.0671 cm^3
• Polarizability: 19.313032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A141872

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)