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

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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).