4-acetamidobenzene-1-sulfinic acid

• ChemBase ID: 91112
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: S(=O)(c1ccc(cc1)NC(=O)C)O
• 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-acetamidobenzene-1-sulfinic acid
• IUPAC Traditional name: 4-acetamidobenzenesulfinic acid
• Synonyms: 4-Acetamidobenzenesulphinic acid; 4-ACETAMIDOBENZENESULFINIC ACID; p-ACETAMINO BENZENE SULFINIC ACID; 4-(Acetylamino)benzenesulfinic Acid; p-Acetamidobenzenesulphinic Acid; p-Sulfinoacetanilide; 4-Acetamidobenzenesulfinic Acid

Database IDs

• CAS Number: 710-24-7
• MDL Number: MFCD00020213
• PubChem SID: 162077816
• PubChem CID: 412150

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: 19.289963 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

MP Biomedicals - 05201633

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - A141870

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)