methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate

• ChemBase ID: 235069
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)SC(=O)N(C)C)OC)C(=O)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1SC(=O)N(C)C)C(=O)OC
• InChI: InChI=1S/C12H14N2O6S/c1-13(2)12(16)21-10-5-7(11(15)20-4)8(14(17)18)6-9(10)19-3/h5-6H,1-4H3
• InChIKey: SDCGQAXAAIARJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate
• Synonyms: methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate

Database IDs

• MDL Number: MFCD22056362
• PubChem SID: 164290979
• PubChem CID: 71755428

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9546578
• LogD (pH = 7.4): 1.9546578
• Log P: 1.9546578
• Molar Refractivity: 77.917 cm^3
• Polarizability: 29.107252 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%