[3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate

C14H17F3O6S — CID 134947644

IUPAC[3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate
SMILESCC(=O)OC(CC(F)(F)F)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17F3O6S/c1-10-3-5-12(6-4-10)24(19,20)22-8-7-21-13(23-11(2)18)9-14(15,16)17/h3-6,13H,7-9H2,1-2H3
InChIKeyFXLXDYPHGJHFKD-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.56
Rot. Bonds8

About [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate

[3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate (PubChem CID 134947644) has the molecular formula C14H17F3O6S and a molecular weight of 370.35 g/mol. Its IUPAC name is [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate.

Molecular Properties

Compound Name[3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate
PubChem CID134947644
Molecular FormulaC14H17F3O6S
Molecular Weight370.35 g/mol
Exact Mass370.07
IUPAC Name[3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate
SMILESCC(=O)OC(CC(F)(F)F)OCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17F3O6S/c1-10-3-5-12(6-4-10)24(19,20)22-8-7-21-13(23-11(2)18)9-14(15,16)17/h3-6,13H,7-9H2,1-2H3
InChIKeyFXLXDYPHGJHFKD-UHFFFAOYSA-N
XLogP2.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 71462616
2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 71460920
1-Propanol, 1-ethoxy-2,2,3,3,3-pentafluoro-, p-toluenesulfonate
CID 207918
2-(2-Fluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 59557777
2-(Difluoromethoxy)ethyl 4-methylbenzene-1-sulfonate
CID 98041365
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
Methyl [(4-methylbenzene-1-sulfonyl)oxy]acetate
CID 309415
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
[(3R)-4-(1-ethoxyethoxy)-3-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
CID 13826506
Ethyl 2-(p-Toluenesulfonyloxy)acetate
CID 11821264
Ethyl (R)-2-(tosyloxy)propanoate
CID 12761561

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate?
The IUPAC name of [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate (CID 134947644) is [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate.
What is the SMILES notation for [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate?
The canonical SMILES for [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate is CC(=O)OC(CC(F)(F)F)OCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate?
The InChIKey is FXLXDYPHGJHFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O6S/c1-10-3-5-12(6-4-10)24(19,20)22-8-7-21-13(23-11(2)18)9-14(15,16)17/h3-6,13H,7-9H2,1-2H3.
What are the key properties of [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate?
[3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate has a molecular weight of 370.35 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate is sourced from PubChem (CID 134947644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).