2,4,6-tris(trifluoromethylsulfonyl)benzonitrile

C10H2F9NO6S3 — CID 12586091

IUPAC2,4,6-tris(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H2F9NO6S3/c11-8(12,13)27(21,22)4-1-6(28(23,24)9(14,15)16)5(3-20)7(2-4)29(25,26)10(17,18)19/h1-2H
InChIKeyDDXFEPKNXFZAEA-UHFFFAOYSA-N
MW499.31 g/mol
LogP2.44
Rot. Bonds3

About 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile

2,4,6-tris(trifluoromethylsulfonyl)benzonitrile (PubChem CID 12586091) has the molecular formula C10H2F9NO6S3 and a molecular weight of 499.31 g/mol. Its IUPAC name is 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2,4,6-tris(trifluoromethylsulfonyl)benzonitrile
PubChem CID12586091
Molecular FormulaC10H2F9NO6S3
Molecular Weight499.31 g/mol
Exact Mass498.89
IUPAC Name2,4,6-tris(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H2F9NO6S3/c11-8(12,13)27(21,22)4-1-6(28(23,24)9(14,15)16)5(3-20)7(2-4)29(25,26)10(17,18)19/h1-2H
InChIKeyDDXFEPKNXFZAEA-UHFFFAOYSA-N
XLogP2.44
TPSA126.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile (CID 12586091) is 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile is N#Cc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is DDXFEPKNXFZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F9NO6S3/c11-8(12,13)27(21,22)4-1-6(28(23,24)9(14,15)16)5(3-20)7(2-4)29(25,26)10(17,18)19/h1-2H.
What are the key properties of 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile?
2,4,6-tris(trifluoromethylsulfonyl)benzonitrile has a molecular weight of 499.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 12586091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).