2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene

C15H11ClF4OS — CID 51113111

IUPAC2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
SMILESO=S(Cc1cccc(C(F)(F)F)c1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClF4OS/c16-14-7-13(17)5-4-11(14)9-22(21)8-10-2-1-3-12(6-10)15(18,19)20/h1-7H,8-9H2
InChIKeyFKTPBJZQVPLWSD-UHFFFAOYSA-N
MW350.76 g/mol
LogP4.95
Rot. Bonds4

About 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene

2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene (PubChem CID 51113111) has the molecular formula C15H11ClF4OS and a molecular weight of 350.76 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
PubChem CID51113111
Molecular FormulaC15H11ClF4OS
Molecular Weight350.76 g/mol
Exact Mass350.02
IUPAC Name2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
SMILESO=S(Cc1cccc(C(F)(F)F)c1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClF4OS/c16-14-7-13(17)5-4-11(14)9-22(21)8-10-2-1-3-12(6-10)15(18,19)20/h1-7H,8-9H2
InChIKeyFKTPBJZQVPLWSD-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Chloro-3-fluoro-2-[(3-fluorophenyl)methylsulfanylmethyl]benzene
CID 2804859
1-[(2,6-Dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene
CID 2807415
1-chloro-2-[(E)-2-(4-fluorophenyl)sulfonylethenyl]benzene
CID 76314567
1-[(E)-2-(4-chlorophenyl)sulfonylethenyl]-3-(trifluoromethyl)benzene
CID 76321832
[(E)-2-(2-chlorophenyl)ethenyl]-(2-fluorophenyl)-imino-oxo-lambda6-sulfane
CID 178319770
1-(Benzylsulfinylmethyl)-3-(trifluoromethyl)benzene
CID 51076791
2-Chloro-1-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzene
CID 103041730
2-Chloro-1-fluoro-4-[(3-fluorophenyl)sulfinylmethyl]benzene
CID 103041733
4-Chlorophenyldifluoromethyl sulfone
CID 138961474
1-(1-Benzylsulfanyl-2,2-difluoroethenyl)-4-chlorobenzene
CID 176422328
1-(Benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
Bis(2-chlorobenzyl) sulfone
CID 5122065

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
The IUPAC name of 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene (CID 51113111) is 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene is O=S(Cc1cccc(C(F)(F)F)c1)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
The InChIKey is FKTPBJZQVPLWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4OS/c16-14-7-13(17)5-4-11(14)9-22(21)8-10-2-1-3-12(6-10)15(18,19)20/h1-7H,8-9H2.
What are the key properties of 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene has a molecular weight of 350.76 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene is sourced from PubChem (CID 51113111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).