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

C24H32FNO8S — CID 132529422

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

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529422) has the molecular formula C24H32FNO8S and a molecular weight of 513.58 g/mol. Its IUPAC name is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

• Compound Name: triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate
• PubChem CID: 132529422
• Molecular Formula: C24H32FNO8S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.18
• IUPAC Name: triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-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)C1CC(C)C
• InChI: InChI=1S/C24H32FNO8S/c1-7-32-21(27)19-18(14-15(4)5)24(22(28)33-8-2,23(29)34-9-3)26(20(19)25)35(30,31)17-12-10-16(6)11-13-17/h10-13,15,18H,7-9,14H2,1-6H3
• InChIKey: RQBYMLFSTXZNJQ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.27
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-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate?

The IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate (CID 132529422) is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate.

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

The canonical SMILES for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-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)C1CC(C)C.

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

The InChIKey is RQBYMLFSTXZNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO8S/c1-7-32-21(27)19-18(14-15(4)5)24(22(28)33-8-2,23(29)34-9-3)26(20(19)25)35(30,31)17-12-10-16(6)11-13-17/h10-13,15,18H,7-9,14H2,1-6H3.

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

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 513.58 g/mol, XLogP of 3.27, 10 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-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).