(2-hydroxypyrrol-1-yl) trifluoromethanesulfonate

C5H4F3NO4S — CID 91397577

IUPAC(2-hydroxypyrrol-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1cccc1O)C(F)(F)F
InChIInChI=1S/C5H4F3NO4S/c6-5(7,8)14(11,12)13-9-3-1-2-4(9)10/h1-3,10H
InChIKeyFPTHZKFDJPVEMF-UHFFFAOYSA-N
MW231.15 g/mol
LogP0.47
Rot. Bonds2

About (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate

(2-hydroxypyrrol-1-yl) trifluoromethanesulfonate (PubChem CID 91397577) has the molecular formula C5H4F3NO4S and a molecular weight of 231.15 g/mol. Its IUPAC name is (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-hydroxypyrrol-1-yl) trifluoromethanesulfonate
PubChem CID91397577
Molecular FormulaC5H4F3NO4S
Molecular Weight231.15 g/mol
Exact Mass230.98
IUPAC Name(2-hydroxypyrrol-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(On1cccc1O)C(F)(F)F
InChIInChI=1S/C5H4F3NO4S/c6-5(7,8)14(11,12)13-9-3-1-2-4(9)10/h1-3,10H
InChIKeyFPTHZKFDJPVEMF-UHFFFAOYSA-N
XLogP0.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1H-pyrrol-2-ol
CID 13795008
Dioxypyrrole
CID 21225236
1-Fluoropyrrol-2-ol
CID 18185037
(2,5-Dihydroxypyrrol-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54159390
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfonate
CID 54270690
(2,5-Dihydroxypyrrol-1-yl)oxy trifluoromethanesulfinate
CID 91242055
(2,5-Dihydroxypyrrol-1-yl) trifluoromethyl sulfite
CID 91452689
(2,5-Dihydroxypyrrol-1-yl) trifluoromethanesulfinate
CID 123539093
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoro-2-hydroxyethanesulfonate
CID 123601513
(2,5-Dihydroxypyrrol-1-yl) 1,1-difluoropropane-1-sulfonate
CID 123978946
1-Methoxypyrrol-2-ol
CID 18184953
1-Ethenylpyrrol-2-ol
CID 54119377

Frequently Asked Questions

What is the IUPAC name of (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate (CID 91397577) is (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate is O=S(=O)(On1cccc1O)C(F)(F)F.
What is the InChIKey of (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate?
The InChIKey is FPTHZKFDJPVEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO4S/c6-5(7,8)14(11,12)13-9-3-1-2-4(9)10/h1-3,10H.
What are the key properties of (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate?
(2-hydroxypyrrol-1-yl) trifluoromethanesulfonate has a molecular weight of 231.15 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxypyrrol-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91397577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).