[4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate

C15H17F3O5S — CID 19095000

IUPAC[4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2COC3(CCCCC3)O2)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)24(19,20)23-12-6-4-11(5-7-12)13-10-21-14(22-13)8-2-1-3-9-14/h4-7,13H,1-3,8-10H2
InChIKeyVZMXRZOZDQFKDQ-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.66
Rot. Bonds3

About [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate

[4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate (PubChem CID 19095000) 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-3-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate
PubChem CID19095000
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Name[4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2COC3(CCCCC3)O2)cc1)C(F)(F)F
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)24(19,20)23-12-6-4-11(5-7-12)13-10-21-14(22-13)8-2-1-3-9-14/h4-7,13H,1-3,8-10H2
InChIKeyVZMXRZOZDQFKDQ-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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-[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate
CID 11200175
(4Z)-4-benzylidene-5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane
CID 139242323
(4Z)-4-benzylidene-2-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane
CID 139242338
[6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711569
[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate
CID 162406279
[4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate
CID 162407703
[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate
CID 162408375
[1-[4-(Difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate
CID 13146453
[1-[4-(Difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate
CID 13146455
[4-(1,4-Dioxaspiro[4.5]decan-8-yl)phenyl] trifluoromethanesulfonate
CID 15638752
[4-[4-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexyl]phenyl] trifluoromethanesulfonate
CID 18979600
[2-Ethoxy-2,2-difluoro-1-(4-methoxyphenyl)ethoxy]-phenoxymethanethione
CID 20820606

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate (CID 19095000) is [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2COC3(CCCCC3)O2)cc1)C(F)(F)F.
What is the InChIKey of [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is VZMXRZOZDQFKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c16-15(17,18)24(19,20)23-12-6-4-11(5-7-12)13-10-21-14(22-13)8-2-1-3-9-14/h4-7,13H,1-3,8-10H2.
What are the key properties of [4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate?
[4-(1,4-dioxaspiro[4.5]decan-3-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 366.36 g/mol, XLogP of 3.66, 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-3-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 19095000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).