1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate

C15H17F3O5S — CID 86713160

IUPAC1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OC1CCC2(CC1)OCCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)11-1-3-13(4-2-11)24(19,20)23-12-5-7-14(8-6-12)21-9-10-22-14/h1-4,12H,5-10H2
InChIKeyYEFQIIRTPAZBND-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.10
Rot. Bonds3

About 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate

1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate (PubChem CID 86713160) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate
PubChem CID86713160
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Name1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OC1CCC2(CC1)OCCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O5S/c16-15(17,18)11-1-3-13(4-2-11)24(19,20)23-12-5-7-14(8-6-12)21-9-10-22-14/h1-4,12H,5-10H2
InChIKeyYEFQIIRTPAZBND-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate (CID 86713160) is 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate is O=S(=O)(OC1CCC2(CC1)OCCO2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is YEFQIIRTPAZBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c16-15(17,18)11-1-3-13(4-2-11)24(19,20)23-12-5-7-14(8-6-12)21-9-10-22-14/h1-4,12H,5-10H2.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate?
1,4-dioxaspiro[4.5]decan-8-yl 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 366.36 g/mol, XLogP of 3.10, 3 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 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 86713160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).