2-(butan-2-ylsulfanyl)-5-nitrobenzoic acid

• ChemBase ID: 247653
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: c1(c(SC(CC)C)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: CCC(Sc1ccc(cc1C(=O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C11H13NO4S/c1-3-7(2)17-10-5-4-8(12(15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
• InChIKey: GPRYRJVEHJCQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-ylsulfanyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 5-nitro-2-(sec-butylsulfanyl)benzoic acid
• Synonyms: 2-(butan-2-ylsulfanyl)-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD11136032
• PubChem SID: 164303563
• PubChem CID: 43176904

CALCULATED PROPERTIES

• Acid pKa: 3.0251493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8477779
• LogD (pH = 7.4): -0.18415008
• Log P: 3.2873795
• Molar Refractivity: 67.1876 cm^3
• Polarizability: 24.990963 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%