2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole

C6H3F6NO2S — CID 57196666

IUPAC2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole
SMILESO=S(=O)(c1cc[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO2S/c7-5(8,9)4-3(1-2-13-4)16(14,15)6(10,11)12/h1-2,13H
InChIKeyCMAANGJPXDHJEJ-UHFFFAOYSA-N
MW267.15 g/mol
LogP2.33
Rot. Bonds1

About 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole

2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole (PubChem CID 57196666) has the molecular formula C6H3F6NO2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole.

Molecular Properties

Compound Name2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole
PubChem CID57196666
Molecular FormulaC6H3F6NO2S
Molecular Weight267.15 g/mol
Exact Mass266.98
IUPAC Name2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole
SMILESO=S(=O)(c1cc[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO2S/c7-5(8,9)4-3(1-2-13-4)16(14,15)6(10,11)12/h1-2,13H
InChIKeyCMAANGJPXDHJEJ-UHFFFAOYSA-N
XLogP2.33
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole?
The IUPAC name of 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole (CID 57196666) is 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole.
What is the SMILES notation for 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole?
The canonical SMILES for 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole is O=S(=O)(c1cc[nH]c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole?
The InChIKey is CMAANGJPXDHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F6NO2S/c7-5(8,9)4-3(1-2-13-4)16(14,15)6(10,11)12/h1-2,13H.
What are the key properties of 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole?
2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole has a molecular weight of 267.15 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-3-(trifluoromethylsulfonyl)-1H-pyrrole is sourced from PubChem (CID 57196666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).