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

C15H17F3O5S — CID 15638752

IUPAC[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCC3(CC2)OCCO3)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)24(19,20)23-13-3-1-11(2-4-13)12-5-7-14(8-6-12)21-9-10-22-14/h1-4,12H,5-10H2
InChIKeyOHVKCJGGXYOSAA-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.32
Rot. Bonds3

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

[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate (PubChem CID 15638752) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate
PubChem CID15638752
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Name[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCC3(CC2)OCCO3)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)24(19,20)23-13-3-1-11(2-4-13)12-5-7-14(8-6-12)21-9-10-22-14/h1-4,12H,5-10H2
InChIKeyOHVKCJGGXYOSAA-UHFFFAOYSA-N
XLogP3.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.32
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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Related Compounds

4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
[(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate
CID 16723647
[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 24808968
[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate
CID 134951814
[4-(2-Methylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 138976600
8-[(1S)-3-methyl-1-[4-(trifluoromethoxy)phenyl]butyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 166448223
[4-(4-Propylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 10861063
[4-(4,4-Difluorocyclohexyl)phenyl] trifluoromethanesulfonate
CID 11057048
spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-naphthalene]-1'-yl trifluoromethanesulfonate
CID 11515583
Trifluoromethanesulfonic acid 4-cyclohexylphenyl ester
CID 12175207
CID 15158964
CID 15158964
[4-(Oxan-4-yl)phenyl] trifluoromethanesulfonate
CID 18402509

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate (CID 15638752) is [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CCC3(CC2)OCCO3)cc1)C(F)(F)F.
What is the InChIKey of [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is OHVKCJGGXYOSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c16-15(17,18)24(19,20)23-13-3-1-11(2-4-13)12-5-7-14(8-6-12)21-9-10-22-14/h1-4,12H,5-10H2.
What are the key properties of [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate?
[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 366.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15638752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).