5-(methylsulfanyl)-2-nitrobenzoic acid

• ChemBase ID: 252005
• Molecular Formular: C8H7NO4S
• Molecular Mass: 213.21048
• Monoisotopic Mass: 213.00957871
• SMILES: c1(c([N+](=O)[O-])ccc(c1)SC)C(=O)O
• Canonical SMILES: CSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4S/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: WGHRQILGEUWYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-2-nitrobenzoic acid
• IUPAC Traditional name: 5-(methylsulfanyl)-2-nitrobenzoic acid
• Synonyms: 5-(methylthio)-2-nitrobenzoic acid

Database IDs

• CAS Number: 68701-32-6
• MDL Number: MFCD00130056
• PubChem SID: 164307915
• PubChem CID: 8934576

CALCULATED PROPERTIES

• Acid pKa: 2.1802847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9121974
• LogD (pH = 7.4): -1.3216673
• Log P: 2.1990302
• Molar Refractivity: 53.3978 cm^3
• Polarizability: 19.516567 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%