4-amino-3-methoxy-5-sulfanylbenzoic acid

• ChemBase ID: 815620
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(C(=O)O)cc(c(c(c1)OC)N)S
• Canonical SMILES: COc1cc(cc(c1N)S)C(=O)O
• InChI: InChI=1S/C8H9NO3S/c1-12-5-2-4(8(10)11)3-6(13)7(5)9/h2-3,13H,9H2,1H3,(H,10,11)
• InChIKey: QOYSPWLJTVJIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methoxy-5-sulfanylbenzoic acid
• IUPAC Traditional name: 4-amino-3-methoxy-5-sulfanylbenzoic acid
• Synonyms: 4-amino-3-mercapto-5-methoxybenzoic acid

Database IDs

• CAS Number: 739366-12-2

CALCULATED PROPERTIES

• Acid pKa: 4.484152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4961681
• LogD (pH = 7.4): -3.0668867
• Log P: 0.4861911
• Molar Refractivity: 52.4876 cm^3
• Polarizability: 19.404188 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%