4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile

C9H6F3NO4S2 — CID 10710290

IUPAC4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO4S2/c10-9(11,12)19(16,17)6-18(14,15)8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKeyUWWBHBIERCRYAX-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.22
Rot. Bonds3

About 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile

4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile (PubChem CID 10710290) has the molecular formula C9H6F3NO4S2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile
PubChem CID10710290
Molecular FormulaC9H6F3NO4S2
Molecular Weight313.28 g/mol
Exact Mass312.97
IUPAC Name4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO4S2/c10-9(11,12)19(16,17)6-18(14,15)8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKeyUWWBHBIERCRYAX-UHFFFAOYSA-N
XLogP1.22
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile?
The IUPAC name of 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile (CID 10710290) is 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile?
The canonical SMILES for 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile?
The InChIKey is UWWBHBIERCRYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4S2/c10-9(11,12)19(16,17)6-18(14,15)8-3-1-7(5-13)2-4-8/h1-4H,6H2.
What are the key properties of 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile?
4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile has a molecular weight of 313.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonylmethylsulfonyl)benzonitrile is sourced from PubChem (CID 10710290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).