1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate

C9H13F3O5S — CID 138578102

IUPAC1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCC2(CC1)OCCO2)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)18(13,14)17-7-1-3-8(4-2-7)15-5-6-16-8/h7H,1-6H2
InChIKeyWBVHTWBRZBYJRR-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.54
Rot. Bonds2

About 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate

1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate (PubChem CID 138578102) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate
PubChem CID138578102
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Name1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCC2(CC1)OCCO2)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)18(13,14)17-7-1-3-8(4-2-7)15-5-6-16-8/h7H,1-6H2
InChIKeyWBVHTWBRZBYJRR-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate (CID 138578102) is 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate is O=S(=O)(OC1CCC2(CC1)OCCO2)C(F)(F)F.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate?
The InChIKey is WBVHTWBRZBYJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c10-9(11,12)18(13,14)17-7-1-3-8(4-2-7)15-5-6-16-8/h7H,1-6H2.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate?
1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate has a molecular weight of 290.26 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-yl trifluoromethanesulfonate is sourced from PubChem (CID 138578102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).