3-(trifluoromethylsulfonylsulfonyl)prop-1-ene

C4H5F3O4S2 — CID 87442667

IUPAC3-(trifluoromethylsulfonylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S2/c1-2-3-12(8,9)13(10,11)4(5,6)7/h2H,1,3H2
InChIKeyYTECSOLUBLAEGU-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.44
Rot. Bonds3

About 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene

3-(trifluoromethylsulfonylsulfonyl)prop-1-ene (PubChem CID 87442667) has the molecular formula C4H5F3O4S2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylsulfonyl)prop-1-ene
PubChem CID87442667
Molecular FormulaC4H5F3O4S2
Molecular Weight238.21 g/mol
Exact Mass237.96
IUPAC Name3-(trifluoromethylsulfonylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S2/c1-2-3-12(8,9)13(10,11)4(5,6)7/h2H,1,3H2
InChIKeyYTECSOLUBLAEGU-UHFFFAOYSA-N
XLogP0.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene?
The IUPAC name of 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene (CID 87442667) is 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene.
What is the SMILES notation for 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene?
The canonical SMILES for 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene is C=CCS(=O)(=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene?
The InChIKey is YTECSOLUBLAEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S2/c1-2-3-12(8,9)13(10,11)4(5,6)7/h2H,1,3H2.
What are the key properties of 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene?
3-(trifluoromethylsulfonylsulfonyl)prop-1-ene has a molecular weight of 238.21 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylsulfonyl)prop-1-ene is sourced from PubChem (CID 87442667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).