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

C15H11ClF4OS — CID 51113114

IUPAC1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
SMILESO=S(Cc1cccc(C(F)(F)F)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H11ClF4OS/c16-13-5-2-6-14(17)12(13)9-22(21)8-10-3-1-4-11(7-10)15(18,19)20/h1-7H,8-9H2
InChIKeyDRIAESLRUNSRNO-UHFFFAOYSA-N
MW350.76 g/mol
LogP4.95
Rot. Bonds4

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

1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene (PubChem CID 51113114) has the molecular formula C15H11ClF4OS and a molecular weight of 350.76 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
PubChem CID51113114
Molecular FormulaC15H11ClF4OS
Molecular Weight350.76 g/mol
Exact Mass350.02
IUPAC Name1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
SMILESO=S(Cc1cccc(C(F)(F)F)c1)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H11ClF4OS/c16-13-5-2-6-14(17)12(13)9-22(21)8-10-3-1-4-11(7-10)15(18,19)20/h1-7H,8-9H2
InChIKeyDRIAESLRUNSRNO-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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene (CID 51113114) is 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene is O=S(Cc1cccc(C(F)(F)F)c1)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
The InChIKey is DRIAESLRUNSRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4OS/c16-13-5-2-6-14(17)12(13)9-22(21)8-10-3-1-4-11(7-10)15(18,19)20/h1-7H,8-9H2.
What are the key properties of 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene?
1-chloro-3-fluoro-2-[[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 1-chloro-3-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene is sourced from PubChem (CID 51113114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).