methyl 5-bromo-1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 88619
• Molecular Formular: C13H12BrNO4S
• Molecular Mass: 358.20768
• Monoisotopic Mass: 356.96704087
• SMILES: n1(c(cc(c1)C(=O)OC)Br)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1cc(n(c1)S(=O)(=O)c1ccc(cc1)C)Br
• InChI: InChI=1S/C13H12BrNO4S/c1-9-3-5-11(6-4-9)20(17,18)15-8-10(7-12(15)14)13(16)19-2/h3-8H,1-2H3
• InChIKey: IRTLFDBQEHXPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1-(4-methylbenzenesulfonyl)pyrrole-3-carboxylate
• Synonyms: Methyl 5-bromo-1-[(4-methylphenyl)sulphonyl]-1H-pyrrole-3-carboxylate; Methyl 5-bromo-1-tosyl-1H-pyrrole-3-carboxylate; Methyl 5-bromo-1-(toluene-4-sulphonyl)-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 881673-79-6
• PubChem SID: 162075541
• PubChem CID: 46779119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9685104
• LogD (pH = 7.4): 2.9685104
• Log P: 2.9685104
• Molar Refractivity: 78.3084 cm^3
• Polarizability: 30.923653 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive