2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile

C9H5ClF3NO2S — CID 79560006

IUPAC2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile
SMILESN#CC(C(F)(F)F)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C9H5ClF3NO2S/c10-6-3-1-2-4-7(6)17(15,16)8(5-14)9(11,12)13/h1-4,8H
InChIKeyYGRNTBJKNZQDDY-UHFFFAOYSA-N
MW283.66 g/mol
LogP2.57
Rot. Bonds2

About 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile

2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile (PubChem CID 79560006) has the molecular formula C9H5ClF3NO2S and a molecular weight of 283.66 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile
PubChem CID79560006
Molecular FormulaC9H5ClF3NO2S
Molecular Weight283.66 g/mol
Exact Mass282.97
IUPAC Name2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile
SMILESN#CC(C(F)(F)F)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C9H5ClF3NO2S/c10-6-3-1-2-4-7(6)17(15,16)8(5-14)9(11,12)13/h1-4,8H
InChIKeyYGRNTBJKNZQDDY-UHFFFAOYSA-N
XLogP2.57
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile (CID 79560006) is 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile is N#CC(C(F)(F)F)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile?
The InChIKey is YGRNTBJKNZQDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO2S/c10-6-3-1-2-4-7(6)17(15,16)8(5-14)9(11,12)13/h1-4,8H.
What are the key properties of 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile?
2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile has a molecular weight of 283.66 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 79560006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).