2-(ethylsulfanyl)-5-nitrobenzoic acid

• ChemBase ID: 244966
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)SCC)[O-]
• Canonical SMILES: CCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4S/c1-2-15-8-4-3-6(10(13)14)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: IJTCOUXINTZYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11136036
• PubChem SID: 164300876
• PubChem CID: 28412642

CALCULATED PROPERTIES

• Acid pKa: 3.0326502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.019330952
• LogD (pH = 7.4): -1.0185257
• Log P: 2.45206
• Molar Refractivity: 58.1956 cm^3
• Polarizability: 21.339403 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%