1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate

C11H15F3O4S — CID 118962993

IUPAC1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCC2(CCCCO2)CC1)C(F)(F)F
InChIInChI=1S/C11H15F3O4S/c12-11(13,14)19(15,16)18-9-3-6-10(7-4-9)5-1-2-8-17-10/h3H,1-2,4-8H2
InChIKeyUMMFQIYQRVDIAG-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.86
Rot. Bonds2

About 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate

1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate (PubChem CID 118962993) has the molecular formula C11H15F3O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
PubChem CID118962993
Molecular FormulaC11H15F3O4S
Molecular Weight300.30 g/mol
Exact Mass300.06
IUPAC Name1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCC2(CCCCO2)CC1)C(F)(F)F
InChIInChI=1S/C11H15F3O4S/c12-11(13,14)19(15,16)18-9-3-6-10(7-4-9)5-1-2-8-17-10/h3H,1-2,4-8H2
InChIKeyUMMFQIYQRVDIAG-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate?
The IUPAC name of 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate (CID 118962993) is 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate.
What is the SMILES notation for 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate?
The canonical SMILES for 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate is O=S(=O)(OC1=CCC2(CCCCO2)CC1)C(F)(F)F.
What is the InChIKey of 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate?
The InChIKey is UMMFQIYQRVDIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4S/c12-11(13,14)19(15,16)18-9-3-6-10(7-4-9)5-1-2-8-17-10/h3H,1-2,4-8H2.
What are the key properties of 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate?
1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate has a molecular weight of 300.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate is sourced from PubChem (CID 118962993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).