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

C17H23F3O4S — CID 118448442

IUPAC2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCCCOCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H23F3O4S/c1-2-3-8-23-12-14-11-16(7-9-24-14)25(21,22)15-6-4-5-13(10-15)17(18,19)20/h4-6,10,14,16H,2-3,7-9,11-12H2,1H3
InChIKeyWEONBJGRJNVLSS-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.84
Rot. Bonds7

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

2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118448442) has the molecular formula C17H23F3O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118448442
Molecular FormulaC17H23F3O4S
Molecular Weight380.43 g/mol
Exact Mass380.13
IUPAC Name2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCCCOCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H23F3O4S/c1-2-3-8-23-12-14-11-16(7-9-24-14)25(21,22)15-6-4-5-13(10-15)17(18,19)20/h4-6,10,14,16H,2-3,7-9,11-12H2,1H3
InChIKeyWEONBJGRJNVLSS-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.84
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-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118448442) is 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CCCCOCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is WEONBJGRJNVLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4S/c1-2-3-8-23-12-14-11-16(7-9-24-14)25(21,22)15-6-4-5-13(10-15)17(18,19)20/h4-6,10,14,16H,2-3,7-9,11-12H2,1H3.
What are the key properties of 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 380.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118448442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).