methyl 1-(benzenesulfonyl)-4-bromo-1H-pyrrole-2-carboxylate

• ChemBase ID: 41248
• Molecular Formular: C12H10BrNO4S
• Molecular Mass: 344.1811
• Monoisotopic Mass: 342.95139081
• SMILES: n1(S(=O)(=O)c2ccccc2)c(cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cn1S(=O)(=O)c1ccccc1)Br
• InChI: InChI=1S/C12H10BrNO4S/c1-18-12(15)11-7-9(13)8-14(11)19(16,17)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: FTEKRUXLRHKSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(benzenesulfonyl)-4-bromo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-(benzenesulfonyl)-4-bromopyrrole-2-carboxylate
• Synonyms: Methyl 4-bromo-1-(phenylsulfonyl)-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD08064739
• PubChem SID: 162046011
• PubChem CID: 16413174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6747346
• LogD (pH = 7.4): 2.6747346
• Log P: 2.6747346
• Molar Refractivity: 73.3627 cm^3
• Polarizability: 29.142502 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%