2-[(2-hydroxyethyl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 244926
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)SCCO)[O-]
• Canonical SMILES: OCCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5S/c11-3-4-16-8-2-1-6(10(14)15)5-7(8)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)
• InChIKey: GEBFLDYDAQLPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)sulfanyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(2-hydroxyethyl)sulfanyl]-5-nitrobenzoic acid
• Synonyms: 2-[(2-hydroxyethyl)sulfanyl]-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12144298
• PubChem SID: 164300836
• PubChem CID: 14439112

CALCULATED PROPERTIES

• Acid pKa: 3.0274496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1882526
• LogD (pH = 7.4): -2.2219992
• Log P: 1.2492427
• Molar Refractivity: 59.8933 cm^3
• Polarizability: 22.025763 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%