methyl 4-(benzenesulfonyl)-3-nitrobenzoate

• ChemBase ID: 40531
• Molecular Formular: C14H11NO6S
• Molecular Mass: 321.30524
• Monoisotopic Mass: 321.03070808
• SMILES: S(=O)(=O)(c1c(cc(C(=O)OC)cc1)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H11NO6S/c1-21-14(16)10-7-8-13(12(9-10)15(17)18)22(19,20)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: WALLFXPBUDIJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(benzenesulfonyl)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(benzenesulfonyl)-3-nitrobenzoate
• Synonyms: methyl 3-nitro-4-(phenylsulfonyl)benzenecarboxylate; Methyl 3-nitro-4-(phenylsulfonyl)-benzenecarboxylate

Database IDs

• MDL Number: MFCD00706470
• PubChem SID: 162045294
• PubChem CID: 699506

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8715415
• LogD (pH = 7.4): 2.8715415
• Log P: 2.8715415
• Molar Refractivity: 78.9402 cm^3
• Polarizability: 30.75878 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 138 °C; 137-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%