pyrrol-1-yl trifluoromethanesulfonate

C5H4F3NO3S — CID 87792268

IUPACpyrrol-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(On1cccc1)C(F)(F)F
InChIInChI=1S/C5H4F3NO3S/c6-5(7,8)13(10,11)12-9-3-1-2-4-9/h1-4H
InChIKeyORKDOCPRYIZQHJ-UHFFFAOYSA-N
MW215.15 g/mol
LogP0.77
Rot. Bonds2

About pyrrol-1-yl trifluoromethanesulfonate

pyrrol-1-yl trifluoromethanesulfonate (PubChem CID 87792268) has the molecular formula C5H4F3NO3S and a molecular weight of 215.15 g/mol. Its IUPAC name is pyrrol-1-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepyrrol-1-yl trifluoromethanesulfonate
PubChem CID87792268
Molecular FormulaC5H4F3NO3S
Molecular Weight215.15 g/mol
Exact Mass214.99
IUPAC Namepyrrol-1-yl trifluoromethanesulfonate
SMILESO=S(=O)(On1cccc1)C(F)(F)F
InChIInChI=1S/C5H4F3NO3S/c6-5(7,8)13(10,11)12-9-3-1-2-4-9/h1-4H
InChIKeyORKDOCPRYIZQHJ-UHFFFAOYSA-N
XLogP0.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrol-1-yl trifluoromethanesulfonate?
The IUPAC name of pyrrol-1-yl trifluoromethanesulfonate (CID 87792268) is pyrrol-1-yl trifluoromethanesulfonate.
What is the SMILES notation for pyrrol-1-yl trifluoromethanesulfonate?
The canonical SMILES for pyrrol-1-yl trifluoromethanesulfonate is O=S(=O)(On1cccc1)C(F)(F)F.
What is the InChIKey of pyrrol-1-yl trifluoromethanesulfonate?
The InChIKey is ORKDOCPRYIZQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO3S/c6-5(7,8)13(10,11)12-9-3-1-2-4-9/h1-4H.
What are the key properties of pyrrol-1-yl trifluoromethanesulfonate?
pyrrol-1-yl trifluoromethanesulfonate has a molecular weight of 215.15 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrol-1-yl trifluoromethanesulfonate is sourced from PubChem (CID 87792268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).