2-[4-(methylsulfanyl)-3-nitrobenzoyl]benzoic acid

• ChemBase ID: 234335
• Molecular Formular: C15H11NO5S
• Molecular Mass: 317.31654
• Monoisotopic Mass: 317.03579346
• SMILES: [N+](=O)(c1cc(C(=O)c2c(C(=O)O)cccc2)ccc1SC)[O-]
• Canonical SMILES: CSc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H11NO5S/c1-22-13-7-6-9(8-12(13)16(20)21)14(17)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: CHERYECRDOGVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)-3-nitrobenzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-(methylsulfanyl)-3-nitrobenzoyl]benzoic acid
• Synonyms: 2-[4-(methylthio)-3-nitrobenzoyl]benzoic acid

Database IDs

• MDL Number: MFCD05270840
• PubChem SID: 164290245
• PubChem CID: 2103938

CALCULATED PROPERTIES

• Acid pKa: 3.4477696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6165557
• LogD (pH = 7.4): 0.26804644
• Log P: 3.6583831
• Molar Refractivity: 83.9733 cm^3
• Polarizability: 31.109007 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.842

Product Information

• Purity: 95%