triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate

C26H27BrFNO8S — CID 141434075

About triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate

triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 141434075) has the molecular formula C26H27BrFNO8S and a molecular weight of 612.47 g/mol. Its IUPAC name is triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

• Compound Name: triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
• PubChem CID: 141434075
• Molecular Formula: C26H27BrFNO8S
• Molecular Weight: 612.47 g/mol
• Exact Mass: 611.06
• IUPAC Name: triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
• SMILES: CCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc(Br)cc1
• InChI: InChI=1S/C26H27BrFNO8S/c1-5-35-23(30)20-21(17-10-12-18(27)13-11-17)26(24(31)36-6-2,25(32)37-7-3)29(22(20)28)38(33,34)19-14-8-16(4)9-15-19/h8-15,21H,5-7H2,1-4H3
• InChIKey: GCRBQDOYDPGYLP-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?

The IUPAC name of triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (CID 141434075) is triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.

What is the SMILES notation for triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?

The canonical SMILES for triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc(Br)cc1.

What is the InChIKey of triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?

The InChIKey is GCRBQDOYDPGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFNO8S/c1-5-35-23(30)20-21(17-10-12-18(27)13-11-17)26(24(31)36-6-2,25(32)37-7-3)29(22(20)28)38(33,34)19-14-8-16(4)9-15-19/h8-15,21H,5-7H2,1-4H3.

What are the key properties of triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?

triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 612.47 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 141434075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).