4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile

C10H5F6NO6S3 — CID 89343184

IUPAC4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H5F6NO6S3/c11-9(12,13)25(20,21)8(26(22,23)10(14,15)16)24(18,19)7-3-1-6(5-17)2-4-7/h1-4,8H
InChIKeyMGYHPZHIEHRPGF-UHFFFAOYSA-N
MW445.34 g/mol
LogP1.48
Rot. Bonds4

About 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile

4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile (PubChem CID 89343184) has the molecular formula C10H5F6NO6S3 and a molecular weight of 445.34 g/mol. Its IUPAC name is 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile
PubChem CID89343184
Molecular FormulaC10H5F6NO6S3
Molecular Weight445.34 g/mol
Exact Mass444.92
IUPAC Name4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H5F6NO6S3/c11-9(12,13)25(20,21)8(26(22,23)10(14,15)16)24(18,19)7-3-1-6(5-17)2-4-7/h1-4,8H
InChIKeyMGYHPZHIEHRPGF-UHFFFAOYSA-N
XLogP1.48
TPSA126.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile?
The IUPAC name of 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile (CID 89343184) is 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile?
The canonical SMILES for 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile?
The InChIKey is MGYHPZHIEHRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO6S3/c11-9(12,13)25(20,21)8(26(22,23)10(14,15)16)24(18,19)7-3-1-6(5-17)2-4-7/h1-4,8H.
What are the key properties of 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile?
4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile has a molecular weight of 445.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(trifluoromethylsulfonyl)methylsulfonyl]benzonitrile is sourced from PubChem (CID 89343184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).