1-(trifluoromethylsulfonyl)buta-1,2-diene

C5H5F3O2S — CID 102376143

IUPAC1-(trifluoromethylsulfonyl)buta-1,2-diene
SMILESCC=C=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h2,4H,1H3
InChIKeyDATBYRXPZLWYMK-UHFFFAOYSA-N
MW186.15 g/mol
LogP1.61
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)buta-1,2-diene

1-(trifluoromethylsulfonyl)buta-1,2-diene (PubChem CID 102376143) has the molecular formula C5H5F3O2S and a molecular weight of 186.15 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)buta-1,2-diene.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)buta-1,2-diene
PubChem CID102376143
Molecular FormulaC5H5F3O2S
Molecular Weight186.15 g/mol
Exact Mass186.00
IUPAC Name1-(trifluoromethylsulfonyl)buta-1,2-diene
SMILESCC=C=CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h2,4H,1H3
InChIKeyDATBYRXPZLWYMK-UHFFFAOYSA-N
XLogP1.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-1-(trifluoromethylsulfonyl)buta-1,2-diene
CID 16655518
3,3,3-Trifluoro-1-methanesulfonylpropene
CID 162368554
1-(Trifluoromethylsulfonyl)buta-1,3-diene
CID 53679438
3-Ethylsulfonyl-1,1-difluoroprop-1-ene
CID 59154946
1-(Trifluoromethanesulfonyl)prop-1-ene
CID 71392116
3,3,3-Trifluoro-1-(3,3,3-trifluoroprop-1-enylsulfonyl)prop-1-ene
CID 87320290
1-Fluoro-1-(1-fluoroprop-1-enylsulfonyl)prop-1-ene
CID 87624295
3,3,3-trifluoro-1-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylprop-1-ene
CID 88429612
2-Fluoro-1-(2-fluoroprop-1-enylsulfonyl)prop-1-ene
CID 91000257
1-(Trifluoromethylsulfonyl)-2-(trifluoromethyl)ethene
CID 102142685
3,3,3-Trifluoro-2-methylsulfonylprop-1-ene
CID 118401460
(1E)-1-(difluoromethylsulfonyl)buta-1,3-diene
CID 134502840

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)buta-1,2-diene?
The IUPAC name of 1-(trifluoromethylsulfonyl)buta-1,2-diene (CID 102376143) is 1-(trifluoromethylsulfonyl)buta-1,2-diene.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)buta-1,2-diene?
The canonical SMILES for 1-(trifluoromethylsulfonyl)buta-1,2-diene is CC=C=CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)buta-1,2-diene?
The InChIKey is DATBYRXPZLWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h2,4H,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)buta-1,2-diene?
1-(trifluoromethylsulfonyl)buta-1,2-diene has a molecular weight of 186.15 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)buta-1,2-diene is sourced from PubChem (CID 102376143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).