2-sulfanyl(2H4)benzoic acid

• ChemBase ID: 172763
• Molecular Formular: C7H6O2S
• Molecular Mass: 154.18634
• Monoisotopic Mass: 154.00885043
• SMILES: c1ccc(c(c1)C(=O)O)S
• Canonical SMILES: OC(=O)c1ccccc1S
• InChI: InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
• InChIKey: NBOMNTLFRHMDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl(^2H₄)benzoic acid
• IUPAC Traditional name: 2-sulfanyl(^2H₄)benzoic acid
• Synonyms: 2-Thiosalicylic Acid-d4; 2-Carboxybenzenethiol-d4; 2-Carboxythiophenol-d4; 2-Sulfanylbenzoic Acid-d4; Thiophenol-2-carboxylic Acid-d4; Thiosalicylic Acid-d4; o-Carboxythiophenol-d4; o-Sulfhydrylbenzoic Acid-d4; NSC 2184-d4; NSC 660640-d4; 2-Mercaptobenzoic Acid-d4

Database IDs

• PubChem SID: 164228673
• PubChem CID: 71750014

CALCULATED PROPERTIES

• Acid pKa: 3.3386726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4900552
• LogD (pH = 7.4): -2.6270986
• Log P: 1.7240359
• Molar Refractivity: 41.324 cm^3
• Polarizability: 15.724543 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - M251702

A trapping agent used in the desulfenylation of 3-indolyl sulfides.

REFERENCES

• Miller, C., et al.: Environ. Sci. Technol., 43, 8548 (2009)
• Mecinovic, J., et al.: Anal. Biochem., 393, 215 (2009)
• Zarghi, A., et al.: Bioorg., Med., Chem., 17, 5369 (2009)