3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane

C8H10F6O5S2 — CID 58193497

IUPAC3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane
SMILESC=COC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F6O5S2/c1-3-19-5(2)4-6(20(15,16)7(9,10)11)21(17,18)8(12,13)14/h3,5-6H,1,4H2,2H3
InChIKeyGHOGGBVYUJKGII-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.12
Rot. Bonds6

About 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane

3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane (PubChem CID 58193497) has the molecular formula C8H10F6O5S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane
PubChem CID58193497
Molecular FormulaC8H10F6O5S2
Molecular Weight364.29 g/mol
Exact Mass363.99
IUPAC Name3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane
SMILESC=COC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F6O5S2/c1-3-19-5(2)4-6(20(15,16)7(9,10)11)21(17,18)8(12,13)14/h3,5-6H,1,4H2,2H3
InChIKeyGHOGGBVYUJKGII-UHFFFAOYSA-N
XLogP2.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane?
The IUPAC name of 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane (CID 58193497) is 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane?
The canonical SMILES for 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane is C=COC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane?
The InChIKey is GHOGGBVYUJKGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6O5S2/c1-3-19-5(2)4-6(20(15,16)7(9,10)11)21(17,18)8(12,13)14/h3,5-6H,1,4H2,2H3.
What are the key properties of 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane?
3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane has a molecular weight of 364.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-1,1-bis(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 58193497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).