2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene

C11H4F12O7S3 — CID 12743460

IUPAC2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(OCC(F)(F)F)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H4F12O7S3/c12-8(13,14)3-30-7-5(32(26,27)10(18,19)20)1-4(31(24,25)9(15,16)17)2-6(7)33(28,29)11(21,22)23/h1-2H,3H2
InChIKeyBJIBMDLGJWLCRG-UHFFFAOYSA-N
MW572.32 g/mol
LogP3.51
Rot. Bonds5

About 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene

2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene (PubChem CID 12743460) has the molecular formula C11H4F12O7S3 and a molecular weight of 572.32 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene
PubChem CID12743460
Molecular FormulaC11H4F12O7S3
Molecular Weight572.32 g/mol
Exact Mass571.89
IUPAC Name2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(OCC(F)(F)F)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H4F12O7S3/c12-8(13,14)3-30-7-5(32(26,27)10(18,19)20)1-4(31(24,25)9(15,16)17)2-6(7)33(28,29)11(21,22)23/h1-2H,3H2
InChIKeyBJIBMDLGJWLCRG-UHFFFAOYSA-N
XLogP3.51
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene (CID 12743460) is 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene is O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(OCC(F)(F)F)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene?
The InChIKey is BJIBMDLGJWLCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F12O7S3/c12-8(13,14)3-30-7-5(32(26,27)10(18,19)20)1-4(31(24,25)9(15,16)17)2-6(7)33(28,29)11(21,22)23/h1-2H,3H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene?
2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene has a molecular weight of 572.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 12743460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).