3-(trifluoromethylsulfonyl)prop-1-ene

C4H5F3O2S — CID 12598646

IUPAC3-(trifluoromethylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c1-2-3-10(8,9)4(5,6)7/h2H,1,3H2
InChIKeyQPPGNZFPJHEEHR-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.11
Rot. Bonds2

About 3-(trifluoromethylsulfonyl)prop-1-ene

3-(trifluoromethylsulfonyl)prop-1-ene (PubChem CID 12598646) has the molecular formula C4H5F3O2S and a molecular weight of 174.14 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)prop-1-ene.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)prop-1-ene
PubChem CID12598646
Molecular FormulaC4H5F3O2S
Molecular Weight174.14 g/mol
Exact Mass174.00
IUPAC Name3-(trifluoromethylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c1-2-3-10(8,9)4(5,6)7/h2H,1,3H2
InChIKeyQPPGNZFPJHEEHR-UHFFFAOYSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyl)prop-1-ene?
The IUPAC name of 3-(trifluoromethylsulfonyl)prop-1-ene (CID 12598646) is 3-(trifluoromethylsulfonyl)prop-1-ene.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)prop-1-ene?
The canonical SMILES for 3-(trifluoromethylsulfonyl)prop-1-ene is C=CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)prop-1-ene?
The InChIKey is QPPGNZFPJHEEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2S/c1-2-3-10(8,9)4(5,6)7/h2H,1,3H2.
What are the key properties of 3-(trifluoromethylsulfonyl)prop-1-ene?
3-(trifluoromethylsulfonyl)prop-1-ene has a molecular weight of 174.14 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)prop-1-ene is sourced from PubChem (CID 12598646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).