5-nitro-2-(propan-2-ylsulfanyl)benzoic acid

• ChemBase ID: 246919
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: c1(c(SC(C)C)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: CC(Sc1ccc(cc1C(=O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C10H11NO4S/c1-6(2)16-9-4-3-7(11(14)15)5-8(9)10(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: FZIWBBRQFPNHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(propan-2-ylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-(isopropylsulfanyl)-5-nitrobenzoic acid
• Synonyms: 5-nitro-2-(propan-2-ylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD12801130
• PubChem SID: 164302829
• PubChem CID: 57842798

CALCULATED PROPERTIES

• Acid pKa: 3.0256903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3257507
• LogD (pH = 7.4): -0.7066049
• Log P: 2.764857
• Molar Refractivity: 62.6636 cm^3
• Polarizability: 23.164013 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%