spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate

C13H13F3O5S — CID 11515583

IUPACspiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1CC1(CC2)OCCO1)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)22(17,18)21-11-3-1-2-9-4-5-12(8-10(9)11)19-6-7-20-12/h1-3H,4-8H2
InChIKeyDWIOJAJUFUFPNE-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.15
Rot. Bonds2

About spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate

spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate (PubChem CID 11515583) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate
PubChem CID11515583
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Namespiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1CC1(CC2)OCCO1)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)22(17,18)21-11-3-1-2-9-4-5-12(8-10(9)11)19-6-7-20-12/h1-3H,4-8H2
InChIKeyDWIOJAJUFUFPNE-UHFFFAOYSA-N
XLogP2.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.15
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 spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate?
The IUPAC name of spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate (CID 11515583) is spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate.
What is the SMILES notation for spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate?
The canonical SMILES for spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c1CC1(CC2)OCCO1)C(F)(F)F.
What is the InChIKey of spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate?
The InChIKey is DWIOJAJUFUFPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c14-13(15,16)22(17,18)21-11-3-1-2-9-4-5-12(8-10(9)11)19-6-7-20-12/h1-3H,4-8H2.
What are the key properties of spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate?
spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate has a molecular weight of 338.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate is sourced from PubChem (CID 11515583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).