2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C19H27F3O4S — CID 118448441

IUPAC2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCCCOCC1CC(CC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H27F3O4S/c1-3-5-10-25-14-16-13-18(4-2,9-11-26-16)27(23,24)17-8-6-7-15(12-17)19(20,21)22/h6-8,12,16H,3-5,9-11,13-14H2,1-2H3
InChIKeyUWAKVCHTEOCKJP-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.62
Rot. Bonds8

About 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118448441) has the molecular formula C19H27F3O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118448441
Molecular FormulaC19H27F3O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Name2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCCCOCC1CC(CC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H27F3O4S/c1-3-5-10-25-14-16-13-18(4-2,9-11-26-16)27(23,24)17-8-6-7-15(12-17)19(20,21)22/h6-8,12,16H,3-5,9-11,13-14H2,1-2H3
InChIKeyUWAKVCHTEOCKJP-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118448441) is 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CCCCOCC1CC(CC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is UWAKVCHTEOCKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O4S/c1-3-5-10-25-14-16-13-18(4-2,9-11-26-16)27(23,24)17-8-6-7-15(12-17)19(20,21)22/h6-8,12,16H,3-5,9-11,13-14H2,1-2H3.
What are the key properties of 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 408.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118448441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).