methyl 1-(4-methylbenzenesulfonyl)-4-nitro-1H-pyrrole-2-carboxylate

• ChemBase ID: 88626
• Molecular Formular: C13H12N2O6S
• Molecular Mass: 324.30918
• Monoisotopic Mass: 324.04160711
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c(cc(c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cn1S(=O)(=O)c1ccc(cc1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O6S/c1-9-3-5-11(6-4-9)22(19,20)14-8-10(15(17)18)7-12(14)13(16)21-2/h3-8H,1-2H3
• InChIKey: AYFBDJWRDWDJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-methylbenzenesulfonyl)-4-nitro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-(4-methylbenzenesulfonyl)-4-nitropyrrole-2-carboxylate
• Synonyms: Methyl 4-nitro-1-[(4-methylphenyl)sulphonyl]-1H-pyrrole-2-carboxylate; Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 930111-86-7
• PubChem SID: 162075548
• PubChem CID: 44784923

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3593876
• LogD (pH = 7.4): 2.3593876
• Log P: 2.3593876
• Molar Refractivity: 78.1058 cm^3
• Polarizability: 29.977612 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant