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

C17H21F3O5S — CID 167375301

IUPAC[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C(F)(F)F)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H21F3O5S/c1-13-2-4-14(5-3-13)26(21,22)25-12-15(17(18,19)20)6-8-16(9-7-15)23-10-11-24-16/h2-5H,6-12H2,1H3
InChIKeyWMUDAEILPQQJOT-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.57
Rot. Bonds4

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

[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate (PubChem CID 167375301) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
PubChem CID167375301
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Name[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C(F)(F)F)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H21F3O5S/c1-13-2-4-14(5-3-13)26(21,22)25-12-15(17(18,19)20)6-8-16(9-7-15)23-10-11-24-16/h2-5H,6-12H2,1H3
InChIKeyWMUDAEILPQQJOT-UHFFFAOYSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.57
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 [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate (CID 167375301) is [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C(F)(F)F)CCC3(CC2)OCCO3)cc1.
What is the InChIKey of [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WMUDAEILPQQJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-13-2-4-14(5-3-13)26(21,22)25-12-15(17(18,19)20)6-8-16(9-7-15)23-10-11-24-16/h2-5H,6-12H2,1H3.
What are the key properties of [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate?
[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 394.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167375301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).