(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate

C5H4F3NO5S — CID 54270690

IUPAC(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)F
InChIInChI=1S/C5H4F3NO5S/c6-5(7,8)15(12,13)14-9-3(10)1-2-4(9)11/h1-2,10-11H
InChIKeyRJWUPCBOOVWVTH-UHFFFAOYSA-N
MW247.15 g/mol
LogP0.18
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate

(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate (PubChem CID 54270690) has the molecular formula C5H4F3NO5S and a molecular weight of 247.15 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate
PubChem CID54270690
Molecular FormulaC5H4F3NO5S
Molecular Weight247.15 g/mol
Exact Mass246.98
IUPAC Name(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)ccc1O)C(F)(F)F
InChIInChI=1S/C5H4F3NO5S/c6-5(7,8)15(12,13)14-9-3(10)1-2-4(9)11/h1-2,10-11H
InChIKeyRJWUPCBOOVWVTH-UHFFFAOYSA-N
XLogP0.18
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 50.18
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) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1,2,5-Trihydroxypyrrole-3-sulfonic acid
CID 53784172
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) formate
CID 54439148
(2,5-Dihydroxypyrrol-1-yl) thiocyanate
CID 91264717
1-Fluoropyrrole-2,5-diol
CID 53873098
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54159390

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate (CID 54270690) is (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate is O=S(=O)(On1c(O)ccc1O)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate?
The InChIKey is RJWUPCBOOVWVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO5S/c6-5(7,8)15(12,13)14-9-3(10)1-2-4(9)11/h1-2,10-11H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate?
(2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate has a molecular weight of 247.15 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54270690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).