(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate

C5F8O3S — CID 10851163

IUPAC(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1(F)C(F)=C(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C5F8O3S/c6-1-2(7)4(10,3(1,8)9)16-17(14,15)5(11,12)13
InChIKeyBBJKYECWLVFABK-UHFFFAOYSA-N
MW292.10 g/mol
LogP2.32
Rot. Bonds2

About (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate

(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate (PubChem CID 10851163) has the molecular formula C5F8O3S and a molecular weight of 292.10 g/mol. Its IUPAC name is (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate
PubChem CID10851163
Molecular FormulaC5F8O3S
Molecular Weight292.10 g/mol
Exact Mass291.94
IUPAC Name(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1(F)C(F)=C(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C5F8O3S/c6-1-2(7)4(10,3(1,8)9)16-17(14,15)5(11,12)13
InChIKeyBBJKYECWLVFABK-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate
CID 12599137
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
CID 101217855
[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate
CID 162597522
(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
CID 134895814
methyl trifluoromethanesulfonate;silver
CID 174859792
copper;methyl trifluoromethanesulfonate
CID 174775711
[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480887
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026

Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate (CID 10851163) is (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate is O=S(=O)(OC1(F)C(F)=C(F)C1(F)F)C(F)(F)F.
What is the InChIKey of (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate?
The InChIKey is BBJKYECWLVFABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F8O3S/c6-1-2(7)4(10,3(1,8)9)16-17(14,15)5(11,12)13.
What are the key properties of (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate?
(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate has a molecular weight of 292.10 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10851163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).