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

C26H28FNO8S — CID 132529417

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

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529417) has the molecular formula C26H28FNO8S and a molecular weight of 533.57 g/mol. Its IUPAC name is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

• Compound Name: triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
• PubChem CID: 132529417
• Molecular Formula: C26H28FNO8S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.15
• IUPAC Name: triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-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)C1c1ccccc1
• InChI: InChI=1S/C26H28FNO8S/c1-5-34-23(29)20-21(18-11-9-8-10-12-18)26(24(30)35-6-2,25(31)36-7-3)28(22(20)27)37(32,33)19-15-13-17(4)14-16-19/h8-16,21H,5-7H2,1-4H3
• InChIKey: MJZRMDVTAXRKHH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	3.39
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 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate?

The IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate (CID 132529417) is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate.

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

The canonical SMILES for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-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)C1c1ccccc1.

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

The InChIKey is MJZRMDVTAXRKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO8S/c1-5-34-23(29)20-21(18-11-9-8-10-12-18)26(24(30)35-6-2,25(31)36-7-3)28(22(20)27)37(32,33)19-15-13-17(4)14-16-19/h8-16,21H,5-7H2,1-4H3.

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

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 533.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).