1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

C9H6F6O4S2 — CID 1485949

IUPAC1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6F6O4S2/c10-8(11,12)6-1-3-7(4-2-6)20(16,17)5-21(18,19)9(13,14)15/h1-4H,5H2
InChIKeyWQFLYULBZVRJPV-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.37
Rot. Bonds3

About 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 1485949) has the molecular formula C9H6F6O4S2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID1485949
Molecular FormulaC9H6F6O4S2
Molecular Weight356.27 g/mol
Exact Mass355.96
IUPAC Name1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6F6O4S2/c10-8(11,12)6-1-3-7(4-2-6)20(16,17)5-21(18,19)9(13,14)15/h1-4H,5H2
InChIKeyWQFLYULBZVRJPV-UHFFFAOYSA-N
XLogP2.37
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 1485949) is 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is WQFLYULBZVRJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O4S2/c10-8(11,12)6-1-3-7(4-2-6)20(16,17)5-21(18,19)9(13,14)15/h1-4H,5H2.
What are the key properties of 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 356.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 1485949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).