(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate

C7H8F3NO5S — CID 91561493

IUPAC(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate
SMILESCc1c(C)c(O)n(OS(=O)(=O)C(F)(F)F)c1O
InChIInChI=1S/C7H8F3NO5S/c1-3-4(2)6(13)11(5(3)12)16-17(14,15)7(8,9)10/h12-13H,1-2H3
InChIKeyZQYNABIOMHUAPM-UHFFFAOYSA-N
MW275.20 g/mol
LogP0.79
Rot. Bonds2

About (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate

(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate (PubChem CID 91561493) has the molecular formula C7H8F3NO5S and a molecular weight of 275.20 g/mol. Its IUPAC name is (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate
PubChem CID91561493
Molecular FormulaC7H8F3NO5S
Molecular Weight275.20 g/mol
Exact Mass275.01
IUPAC Name(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate
SMILESCc1c(C)c(O)n(OS(=O)(=O)C(F)(F)F)c1O
InChIInChI=1S/C7H8F3NO5S/c1-3-4(2)6(13)11(5(3)12)16-17(14,15)7(8,9)10/h12-13H,1-2H3
InChIKeyZQYNABIOMHUAPM-UHFFFAOYSA-N
XLogP0.79
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfonate
CID 54270690
3,4-Dimethyl-1-(trifluoromethyl)pyrrole-2,5-diol
CID 90883535
1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
CID 91287767
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
CID 123978946
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
1,2,5-Trihydroxy-4-methylpyrrole-3-sulfonic acid
CID 56982909
1-(2-Hydroxyethoxy)-3,4-dimethylpyrrole-2,5-diol
CID 91329744
1-Methoxy-3,4-dimethylpyrrole-2,5-diol
CID 91357511
1-Hydroxy-3,4-dimethylpyrrole-2,5-diol
CID 91413463

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate (CID 91561493) is (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate is Cc1c(C)c(O)n(OS(=O)(=O)C(F)(F)F)c1O.
What is the InChIKey of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate?
The InChIKey is ZQYNABIOMHUAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO5S/c1-3-4(2)6(13)11(5(3)12)16-17(14,15)7(8,9)10/h12-13H,1-2H3.
What are the key properties of (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate?
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate has a molecular weight of 275.20 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91561493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).