4-[(2-methylpropyl)sulfanyl]-3-nitrobenzoic acid

• ChemBase ID: 234631
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1SCC(C)C)[O-]
• Canonical SMILES: CC(CSc1ccc(cc1[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C11H13NO4S/c1-7(2)6-17-10-4-3-8(11(13)14)5-9(10)12(15)16/h3-5,7H,6H2,1-2H3,(H,13,14)
• InChIKey: VZGWOMYIXCYGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpropyl)sulfanyl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(2-methylpropyl)sulfanyl]-3-nitrobenzoic acid
• Synonyms: 4-(isobutylthio)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD06335192
• PubChem SID: 164290541
• PubChem CID: 2115227

CALCULATED PROPERTIES

• Acid pKa: 3.7875404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6253248
• LogD (pH = 7.4): 0.071495086
• Log P: 3.3395553
• Molar Refractivity: 67.1912 cm^3
• Polarizability: 24.99434 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.912

Product Information

• Purity: 95%