2-(tert-butylsulfanyl)-5-nitrobenzoic acid

• ChemBase ID: 247652
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: c1(c(SC(C)(C)C)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1SC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO4S/c1-11(2,3)17-9-5-4-7(12(15)16)6-8(9)10(13)14/h4-6H,1-3H3,(H,13,14)
• InChIKey: GZFFGWKJXGOJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11136042
• PubChem SID: 164303562
• PubChem CID: 28412654

CALCULATED PROPERTIES

• Acid pKa: 3.018725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49617514
• LogD (pH = 7.4): -0.53067094
• Log P: 2.9416559
• Molar Refractivity: 67.351 cm^3
• Polarizability: 24.991358 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.992

Product Information

• Purity: 95%