1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene

C15H10F6O3S2 — CID 18185327

IUPAC1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
SMILESO=S(=O)(c1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C15H10F6O3S2/c16-14(17,18)25-12-5-1-10(2-6-12)9-24-11-3-7-13(8-4-11)26(22,23)15(19,20)21/h1-8H,9H2
InChIKeyHOCAZXWFYDLMQM-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.17
Rot. Bonds5

About 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene

1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene (PubChem CID 18185327) has the molecular formula C15H10F6O3S2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
PubChem CID18185327
Molecular FormulaC15H10F6O3S2
Molecular Weight416.36 g/mol
Exact Mass416.00
IUPAC Name1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
SMILESO=S(=O)(c1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C15H10F6O3S2/c16-14(17,18)25-12-5-1-10(2-6-12)9-24-11-3-7-13(8-4-11)26(22,23)15(19,20)21/h1-8H,9H2
InChIKeyHOCAZXWFYDLMQM-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene?
The IUPAC name of 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene (CID 18185327) is 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene?
The canonical SMILES for 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene is O=S(=O)(c1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene?
The InChIKey is HOCAZXWFYDLMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O3S2/c16-14(17,18)25-12-5-1-10(2-6-12)9-24-11-3-7-13(8-4-11)26(22,23)15(19,20)21/h1-8H,9H2.
What are the key properties of 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene?
1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene has a molecular weight of 416.36 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene is sourced from PubChem (CID 18185327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).