1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene

C16H12ClF3OS — CID 68562385

IUPAC1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene
SMILESO=S(C=Cc1ccccc1C(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3OS/c17-14-7-5-12(6-8-14)11-22(21)10-9-13-3-1-2-4-15(13)16(18,19)20/h1-10H,11H2
InChIKeyPRRGVZUNONLDNC-UHFFFAOYSA-N
MW344.79 g/mol
LogP5.28
Rot. Bonds4

About 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene

1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene (PubChem CID 68562385) has the molecular formula C16H12ClF3OS and a molecular weight of 344.79 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene
PubChem CID68562385
Molecular FormulaC16H12ClF3OS
Molecular Weight344.79 g/mol
Exact Mass344.02
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene
SMILESO=S(C=Cc1ccccc1C(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3OS/c17-14-7-5-12(6-8-14)11-22(21)10-9-13-3-1-2-4-15(13)16(18,19)20/h1-10H,11H2
InChIKeyPRRGVZUNONLDNC-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.79
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Chloro-4-[(methanesulfinyl)methyl]benzene
CID 12539834
1-chloro-4-[[(E)-2-phenylethenyl]sulfonylmethyl]benzene
CID 14894770
1-[(E)-2-(4-chlorophenyl)sulfonylethenyl]-2-(trifluoromethyl)benzene
CID 76325466
(1Z)-1-[(4-chlorophenyl)methylidene]-3-(trifluoromethyl)isothiochromene
CID 101576359
(1Z)-1-benzylidene-6-chloro-3-(trifluoromethyl)isothiochromene
CID 154712604
1-[(E)-2-benzylsulfanylethenyl]-4-chlorobenzene
CID 11996285
1-[(Z)-1-(benzenesulfonyl)-1,3,3,3-tetrafluoroprop-1-en-2-yl]-4-chlorobenzene
CID 15544521
1-Chloro-4-[2-(trifluoromethylsulfanyl)ethyl]benzene
CID 125475856
4-Chlorophenyldifluoromethyl sulfone
CID 138961474
1-(1-Benzylsulfanyl-2,2-difluoroethenyl)-4-chlorobenzene
CID 176422328
1-(Benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
4-(p-Chlorophenyl)thiane 1-oxide
CID 615051

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene (CID 68562385) is 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene is O=S(C=Cc1ccccc1C(F)(F)F)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene?
The InChIKey is PRRGVZUNONLDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3OS/c17-14-7-5-12(6-8-14)11-22(21)10-9-13-3-1-2-4-15(13)16(18,19)20/h1-10H,11H2.
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene?
1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene has a molecular weight of 344.79 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfinyl]ethenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 68562385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).