1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene

C8H6ClF3OS — CID 174056486

IUPAC1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene
SMILESO=S(CC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C8H6ClF3OS/c9-6-2-1-3-7(4-6)14(13)5-8(10,11)12/h1-4H,5H2
InChIKeyVXAJSNBXUOVSTI-UHFFFAOYSA-N
MW242.65 g/mol
LogP3.01
Rot. Bonds2

About 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene

1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene (PubChem CID 174056486) has the molecular formula C8H6ClF3OS and a molecular weight of 242.65 g/mol. Its IUPAC name is 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene
PubChem CID174056486
Molecular FormulaC8H6ClF3OS
Molecular Weight242.65 g/mol
Exact Mass241.98
IUPAC Name1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene
SMILESO=S(CC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C8H6ClF3OS/c9-6-2-1-3-7(4-6)14(13)5-8(10,11)12/h1-4H,5H2
InChIKeyVXAJSNBXUOVSTI-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-Chloro-4-(ethenylsulfonyl)benzene
CID 21703
1-Chloro-4-(trifluoromethylsulfonyl)benzene
CID 703324
3-(3-Chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 66465192
1-Chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
CID 3544484
1-Chloro-4-(difluoromethanesulfonyl)benzene
CID 296300
1-Chloro-4-[(difluoromethyl)sulfanyl]benzene
CID 13405096
4-(Heptafluoropropylsulfonyl)chlorobenzene
CID 2063486
2-Chloro-1-[[[(trifluoromethyl)sulfonyl]methyl]sulfonyl]benzene
CID 10519908
4-Chloro-1-[[[(trifluoromethyl)sulfonyl]methyl]sulfonyl]benzene
CID 10567904
3-Chloro-4-fluoro-1-[[[(trifluoromethyl)sulfonyl]methyl]sulfonyl]benzene
CID 10617159
3,5-Dichlorophenyl methyl sulfoxide
CID 162306
1-Chloro-4-(trifluoromethanesulfinyl)benzene
CID 2777820

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene?
The IUPAC name of 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene (CID 174056486) is 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene.
What is the SMILES notation for 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene?
The canonical SMILES for 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene is O=S(CC(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene?
The InChIKey is VXAJSNBXUOVSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3OS/c9-6-2-1-3-7(4-6)14(13)5-8(10,11)12/h1-4H,5H2.
What are the key properties of 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene?
1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene has a molecular weight of 242.65 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2,2-trifluoroethylsulfinyl)benzene is sourced from PubChem (CID 174056486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).