2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane

C17H31F3O3S — CID 70948234

IUPAC2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane
SMILESFC(F)(F)SCCCCOCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H31F3O3S/c18-17(19,20)24-15-9-8-12-21-11-5-2-1-3-6-13-22-16-10-4-7-14-23-16/h16H,1-15H2
InChIKeyQLRZHPVXAYRCAI-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.53
Rot. Bonds14

About 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane

2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane (PubChem CID 70948234) has the molecular formula C17H31F3O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane.

Molecular Properties

Compound Name2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane
PubChem CID70948234
Molecular FormulaC17H31F3O3S
Molecular Weight372.49 g/mol
Exact Mass372.19
IUPAC Name2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane
SMILESFC(F)(F)SCCCCOCCCCCCCOC1CCCCO1
InChIInChI=1S/C17H31F3O3S/c18-17(19,20)24-15-9-8-12-21-11-5-2-1-3-6-13-22-16-10-4-7-14-23-16/h16H,1-15H2
InChIKeyQLRZHPVXAYRCAI-UHFFFAOYSA-N
XLogP5.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.53
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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Related Compounds

2-[2-(Trifluoromethylsulfanyl)ethoxy]oxane
CID 162411437
2-(3,3,3-Trifluoropropylsulfanylmethoxy)oxane
CID 59366572
1-(1-Methoxybutoxy)-7-[4-(trifluoromethylsulfanyl)butoxy]heptane
CID 143602664
(2R)-2-[2-(trifluoromethylsulfanyl)ethoxy]oxane
CID 125483446
(2S)-2-[2-(trifluoromethylsulfanyl)ethoxy]oxane
CID 125483449
2-[7-(4-Methylsulfanylbutoxy)heptoxy]oxane
CID 58019337

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane?
The IUPAC name of 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane (CID 70948234) is 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane.
What is the SMILES notation for 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane?
The canonical SMILES for 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane is FC(F)(F)SCCCCOCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane?
The InChIKey is QLRZHPVXAYRCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3O3S/c18-17(19,20)24-15-9-8-12-21-11-5-2-1-3-6-13-22-16-10-4-7-14-23-16/h16H,1-15H2.
What are the key properties of 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane?
2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane has a molecular weight of 372.49 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(trifluoromethylsulfanyl)butoxy]heptoxy]oxane is sourced from PubChem (CID 70948234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).