3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile

C9H6F3NO3S — CID 67165095

IUPAC3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c1-16-7-4-6(5-13)2-3-8(7)17(14,15)9(10,11)12/h2-4H,1H3
InChIKeyWTLJQPHTWKOGRC-UHFFFAOYSA-N
MW265.21 g/mol
LogP1.86
Rot. Bonds2

About 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile

3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile (PubChem CID 67165095) has the molecular formula C9H6F3NO3S and a molecular weight of 265.21 g/mol. Its IUPAC name is 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile
PubChem CID67165095
Molecular FormulaC9H6F3NO3S
Molecular Weight265.21 g/mol
Exact Mass265.00
IUPAC Name3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F3NO3S/c1-16-7-4-6(5-13)2-3-8(7)17(14,15)9(10,11)12/h2-4H,1H3
InChIKeyWTLJQPHTWKOGRC-UHFFFAOYSA-N
XLogP1.86
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile (CID 67165095) is 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile is COc1cc(C#N)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is WTLJQPHTWKOGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3S/c1-16-7-4-6(5-13)2-3-8(7)17(14,15)9(10,11)12/h2-4H,1H3.
What are the key properties of 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile?
3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile has a molecular weight of 265.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 67165095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).