[3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate

C15H21F3O5S — CID 563052

IUPAC[3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C15H21F3O5S/c1-4-21-12(3)23-14(15(16,17)18)9-10-22-24(19,20)13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyWZYSTHVAILUSSN-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.42
Rot. Bonds9

About [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate

[3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate (PubChem CID 563052) has the molecular formula C15H21F3O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
PubChem CID563052
Molecular FormulaC15H21F3O5S
Molecular Weight370.39 g/mol
Exact Mass370.11
IUPAC Name[3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C15H21F3O5S/c1-4-21-12(3)23-14(15(16,17)18)9-10-22-24(19,20)13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyWZYSTHVAILUSSN-UHFFFAOYSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
2-Methoxybutyl P-toluenesulfonate
CID 5240407
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
1-Propanol, 1-ethoxy-2,2,3,3,3-pentafluoro-, p-toluenesulfonate
CID 207918
1,3-Dioxan-5-yl 4-methylbenzenesulfonate
CID 299824
[(3R)-4-(1-ethoxyethoxy)-3-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
CID 13826506
3-(Trifluoromethylsulfonyloxy)propyl 4-methylbenzenesulfonate
CID 14868885
[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 23235486
[(E)-7,7,7-trifluorohept-4-enyl] 4-methylbenzenesulfonate
CID 101963829

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate (CID 563052) is [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate is CCOC(C)OC(CCOS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
The InChIKey is WZYSTHVAILUSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O5S/c1-4-21-12(3)23-14(15(16,17)18)9-10-22-24(19,20)13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3.
What are the key properties of [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate?
[3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate has a molecular weight of 370.39 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethoxyethoxy)-4,4,4-trifluorobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 563052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).