2-(butylsulfanyl)-5-nitrobenzoic acid

• ChemBase ID: 247655
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)SCCCC)[O-]
• Canonical SMILES: CCCCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO4S/c1-2-3-6-17-10-5-4-8(12(15)16)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: UUMXEJUGKWJNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12643436
• PubChem SID: 164303565
• PubChem CID: 43406505

CALCULATED PROPERTIES

• Acid pKa: 3.0320928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9859109
• LogD (pH = 7.4): -0.051505275
• Log P: 3.419151
• Molar Refractivity: 67.3206 cm^3
• Polarizability: 24.990526 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%