[4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate

C17H26F2O5S — CID 13189250

IUPAC[4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)C(F)(F)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26F2O5S/c1-6-22-14(3)24-16(4,5)17(18,19)11-12-23-25(20,21)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3
InChIKeyZFYKPWMCAPEBOO-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.90
Rot. Bonds10

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

[4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 13189250) has the molecular formula C17H26F2O5S and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate
PubChem CID13189250
Molecular FormulaC17H26F2O5S
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name[4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)C(F)(F)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26F2O5S/c1-6-22-14(3)24-16(4,5)17(18,19)11-12-23-25(20,21)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3
InChIKeyZFYKPWMCAPEBOO-UHFFFAOYSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.90
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

1-Propanol, 1-ethoxy-2,2,3,3,3-pentafluoro-, p-toluenesulfonate
CID 207918
6,6-Difluorohexyl 4-methylbenzenesulfonate
CID 57191649
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[(3R)-4-(1-ethoxyethoxy)-3-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
CID 13826506
[3,3,3-Trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate
CID 134947644
[(E)-7,7,7-trifluorohept-5-enyl] 4-methylbenzenesulfonate
CID 162401106
(5,5-Difluoro-3-methylpentyl) 4-methylbenzenesulfonate
CID 176438013
Cyclobutanemethanol, 3,3-dimethoxy-, 1-(4-methylbenzenesulfonate)
CID 10780584
(2R)-2-(tetrahydro-2H-pyran-2-yloxy)propyl 4-methylbenzenesulfonate
CID 12778177
Tos-PEG4-THP
CID 13558887
Toluene-4-sulfonic acid tetrahydrofuran-2-yl ester
CID 59606512
Racemic (4,4-dimethyl-1,3-dioxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 87071561

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate (CID 13189250) is [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate is CCOC(C)OC(C)(C)C(F)(F)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is ZFYKPWMCAPEBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O5S/c1-6-22-14(3)24-16(4,5)17(18,19)11-12-23-25(20,21)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3.
What are the key properties of [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate?
[4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 380.45 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethoxy)-3,3-difluoro-4-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13189250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).