spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate

C8H9F3O3S — CID 122573938

IUPACspiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC2(CCC2)C1)C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-6-4-7(5-6)2-1-3-7/h4H,1-3,5H2
InChIKeyTYBNSIYFHHWTPX-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.31
Rot. Bonds2

About spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate

spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate (PubChem CID 122573938) has the molecular formula C8H9F3O3S and a molecular weight of 242.22 g/mol. Its IUPAC name is spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namespiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
PubChem CID122573938
Molecular FormulaC8H9F3O3S
Molecular Weight242.22 g/mol
Exact Mass242.02
IUPAC Namespiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC2(CCC2)C1)C(F)(F)F
InChIInChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-6-4-7(5-6)2-1-3-7/h4H,1-3,5H2
InChIKeyTYBNSIYFHHWTPX-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.31
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'}

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Frequently Asked Questions

What is the IUPAC name of spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate?
The IUPAC name of spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate (CID 122573938) is spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate.
What is the SMILES notation for spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate?
The canonical SMILES for spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate is O=S(=O)(OC1=CC2(CCC2)C1)C(F)(F)F.
What is the InChIKey of spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate?
The InChIKey is TYBNSIYFHHWTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S/c9-8(10,11)15(12,13)14-6-4-7(5-6)2-1-3-7/h4H,1-3,5H2.
What are the key properties of spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate?
spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate has a molecular weight of 242.22 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 122573938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).