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

C15H16F3NO5S — CID 91072060

IUPAC[2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate
SMILESCCC(c1ccccc1)c1c(C)c(O)n(OS(=O)(=O)C(F)(F)F)c1O
InChIInChI=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
InChIKeyORNUXLNIBVACGZ-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.03
Rot. Bonds5

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 CID91072060
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name[2,5-dihydroxy-3-methyl-4-(1-phenylpropyl)pyrrol-1-yl] trifluoromethanesulfonate
SMILESCCC(c1ccccc1)c1c(C)c(O)n(OS(=O)(=O)C(F)(F)F)c1O
InChIInChI=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
InChIKeyORNUXLNIBVACGZ-UHFFFAOYSA-N
XLogP3.03
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).