[2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate

C₁₅H₁₆F₃NO₅S — CID 91072060

About [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate

[2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate (PubChem CID 91072060) has the molecular formula C₁₅H₁₆F₃NO₅S and a molecular weight of 379.36 g/mol. Its IUPAC name is [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate
• PubChem CID: 91072060
• Molecular Formula: C₁₅H₁₆F₃NO₅S
• Molecular Weight: 379.36 g/mol
• Exact Mass: 379.07
• IUPAC Name: [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate
• SMILES: CCC(c1ccccc1)c1c(C)c(O)n(OS(=O)(=O)C(F)(F)F)c1O
• InChI: InChI=1S/C15H16F3NO5S/c1-3-11(10-7-5-4-6-8-10)12-9(2)13(20)19(14(12)21)24-25(22,23)15(16,17)18/h4-8,11,20-21H,3H2,1-2H3
• InChIKey: ORNUXLNIBVACGZ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.36
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate?

The IUPAC name of [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate (CID 91072060) is [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate.

What is the SMILES notation for [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate?

The canonical SMILES for [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate is CCC(c1ccccc1)c1c(C)c(O)n(OS(=O)(=O)C(F)(F)F)c1O.

What is the InChIKey of [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate?

The InChIKey is ORNUXLNIBVACGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-3-11(10-7-5-4-6-8-10)12-9(2)13(20)19(14(12)21)24-25(22,23)15(16,17)18/h4-8,11,20-21H,3H2,1-2H3.

What are the key properties of [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate?

[2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate has a molecular weight of 379.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 91072060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91072060 — identifiers, structure, computed properties (public domain)

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