4-(methylsulfanyl)-3-nitrobenzoic acid

• ChemBase ID: 234012
• Molecular Formular: C8H7NO4S
• Molecular Mass: 213.21048
• Monoisotopic Mass: 213.00957871
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1SC)[O-]
• Canonical SMILES: CSc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: BPZVSOOQLVSCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-3-nitrobenzoic acid
• Synonyms: 4-(methylthio)-3-nitrobenzoic acid

Database IDs

• CAS Number: 64399-24-2
• MDL Number: MFCD00156988
• PubChem SID: 164289922
• PubChem CID: 542531

CALCULATED PROPERTIES

• Acid pKa: 3.793588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49064118
• LogD (pH = 7.4): -1.0662855
• Log P: 2.1990302
• Molar Refractivity: 53.3978 cm^3
• Polarizability: 19.521807 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%