2-[(3-methoxy-3-oxopropyl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 244870
• Molecular Formular: C11H11NO6S
• Molecular Mass: 285.27314
• Monoisotopic Mass: 285.03070808
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)SCCC(=O)OC)[O-]
• Canonical SMILES: COC(=O)CCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO6S/c1-18-10(13)4-5-19-9-3-2-7(12(16)17)6-8(9)11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
• InChIKey: BCIFKXRNBNMXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxy-3-oxopropyl)sulfanyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(3-methoxy-3-oxopropyl)sulfanyl]-5-nitrobenzoic acid
• Synonyms: 2-[(3-methoxy-3-oxopropyl)sulfanyl]-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12487894
• PubChem SID: 164300780
• PubChem CID: 43405395

CALCULATED PROPERTIES

• Acid pKa: 3.0310464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4780571
• LogD (pH = 7.4): -1.5146465
• Log P: 1.9561422
• Molar Refractivity: 69.0001 cm^3
• Polarizability: 25.882822 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%