4-[(2-methyl-5-nitrobenzenesulfonyl)oxy]benzoic acid

• ChemBase ID: 231084
• Molecular Formular: C14H11NO7S
• Molecular Mass: 337.30464
• Monoisotopic Mass: 337.0256227
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1C)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Oc1ccc(cc1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO7S/c1-9-2-5-11(15(18)19)8-13(9)23(20,21)22-12-6-3-10(4-7-12)14(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: AXJBKYKTPXDLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-5-nitrobenzenesulfonyl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(2-methyl-5-nitrobenzenesulfonyl)oxy]benzoic acid
• Synonyms: 4-(2-Methyl-5-nitro-benzenesulfonyloxy)-benzoic acid

Database IDs

• MDL Number: MFCD03948167
• PubChem SID: 164286994
• PubChem CID: 2339166

CALCULATED PROPERTIES

• Acid pKa: 4.1382236
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9237441
• LogD (pH = 7.4): 0.226537
• Log P: 3.3010602
• Molar Refractivity: 80.5625 cm^3
• Polarizability: 30.8541 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.41

Product Information

• Purity: 95%