3-(trifluoromethylsulfonyl)-1H-pyrrole

C5H4F3NO2S — CID 18994434

IUPAC3-(trifluoromethylsulfonyl)-1H-pyrrole
SMILESO=S(=O)(c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C5H4F3NO2S/c6-5(7,8)12(10,11)4-1-2-9-3-4/h1-3,9H
InChIKeyQKQVAKAFIXIQMQ-UHFFFAOYSA-N
MW199.15 g/mol
LogP1.31
Rot. Bonds1

About 3-(trifluoromethylsulfonyl)-1H-pyrrole

3-(trifluoromethylsulfonyl)-1H-pyrrole (PubChem CID 18994434) has the molecular formula C5H4F3NO2S and a molecular weight of 199.15 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)-1H-pyrrole
PubChem CID18994434
Molecular FormulaC5H4F3NO2S
Molecular Weight199.15 g/mol
Exact Mass198.99
IUPAC Name3-(trifluoromethylsulfonyl)-1H-pyrrole
SMILESO=S(=O)(c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C5H4F3NO2S/c6-5(7,8)12(10,11)4-1-2-9-3-4/h1-3,9H
InChIKeyQKQVAKAFIXIQMQ-UHFFFAOYSA-N
XLogP1.31
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.15
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyl)-1H-pyrrole?
The IUPAC name of 3-(trifluoromethylsulfonyl)-1H-pyrrole (CID 18994434) is 3-(trifluoromethylsulfonyl)-1H-pyrrole.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)-1H-pyrrole?
The canonical SMILES for 3-(trifluoromethylsulfonyl)-1H-pyrrole is O=S(=O)(c1cc[nH]c1)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)-1H-pyrrole?
The InChIKey is QKQVAKAFIXIQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2S/c6-5(7,8)12(10,11)4-1-2-9-3-4/h1-3,9H.
What are the key properties of 3-(trifluoromethylsulfonyl)-1H-pyrrole?
3-(trifluoromethylsulfonyl)-1H-pyrrole has a molecular weight of 199.15 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)-1H-pyrrole is sourced from PubChem (CID 18994434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).