1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene

C16H12F6O2S — CID 594361

IUPAC1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6O2S/c17-15(18,19)13-5-1-3-11(7-13)9-25(23,24)10-12-4-2-6-14(8-12)16(20,21)22/h1-8H,9-10H2
InChIKeyGIPSRLDPJPURHH-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.84
Rot. Bonds4

About 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene

1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene (PubChem CID 594361) has the molecular formula C16H12F6O2S and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene
PubChem CID594361
Molecular FormulaC16H12F6O2S
Molecular Weight382.33 g/mol
Exact Mass382.05
IUPAC Name1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6O2S/c17-15(18,19)13-5-1-3-11(7-13)9-25(23,24)10-12-4-2-6-14(8-12)16(20,21)22/h1-8H,9-10H2
InChIKeyGIPSRLDPJPURHH-UHFFFAOYSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene?
The IUPAC name of 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene (CID 594361) is 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene?
The canonical SMILES for 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene is O=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene?
The InChIKey is GIPSRLDPJPURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O2S/c17-15(18,19)13-5-1-3-11(7-13)9-25(23,24)10-12-4-2-6-14(8-12)16(20,21)22/h1-8H,9-10H2.
What are the key properties of 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene?
1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene has a molecular weight of 382.33 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene is sourced from PubChem (CID 594361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).