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

• ChemBase ID: 245012
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)SCCOC)[O-]
• Canonical SMILES: COCCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO5S/c1-16-4-5-17-9-3-2-7(11(14)15)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: FUWXCWSKMDRQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12411658
• PubChem SID: 164300922
• PubChem CID: 43445974

CALCULATED PROPERTIES

• Acid pKa: 3.0274317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5451424
• LogD (pH = 7.4): -1.5788748
• Log P: 1.8923692
• Molar Refractivity: 64.6445 cm^3
• Polarizability: 23.911057 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%