1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene

C16H13F3O2S — CID 91462317

IUPAC1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene
SMILESCc1ccc(CS(=O)(=O)C=Cc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C16H13F3O2S/c1-11-2-4-12(5-3-11)10-22(20,21)7-6-14-15(18)8-13(17)9-16(14)19/h2-9H,10H2,1H3
InChIKeyASSJOJKBCBIYLC-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.00
Rot. Bonds4

About 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene

1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene (PubChem CID 91462317) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene
PubChem CID91462317
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene
SMILESCc1ccc(CS(=O)(=O)C=Cc2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C16H13F3O2S/c1-11-2-4-12(5-3-11)10-22(20,21)7-6-14-15(18)8-13(17)9-16(14)19/h2-9H,10H2,1H3
InChIKeyASSJOJKBCBIYLC-UHFFFAOYSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene?
The IUPAC name of 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene (CID 91462317) is 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene.
What is the SMILES notation for 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene?
The canonical SMILES for 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene is Cc1ccc(CS(=O)(=O)C=Cc2c(F)cc(F)cc2F)cc1.
What is the InChIKey of 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene?
The InChIKey is ASSJOJKBCBIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-11-2-4-12(5-3-11)10-22(20,21)7-6-14-15(18)8-13(17)9-16(14)19/h2-9H,10H2,1H3.
What are the key properties of 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene?
1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene has a molecular weight of 326.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 91462317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).