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

• ChemBase ID: 245020
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: [N+](=O)(c1cc(C(=O)O)c(SCC(C)C)cc1)[O-]
• Canonical SMILES: CC(CSc1ccc(cc1C(=O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C11H13NO4S/c1-7(2)6-17-10-4-3-8(12(15)16)5-9(10)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
• InChIKey: NUYDWBFHNODZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689076
• PubChem SID: 164300930
• PubChem CID: 43085190

CALCULATED PROPERTIES

• Acid pKa: 3.031571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9058366
• LogD (pH = 7.4): -0.13116717
• Log P: 3.3395553
• Molar Refractivity: 67.1912 cm^3
• Polarizability: 24.990564 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.212

Product Information

• Purity: 95%