5-(trifluoromethylsulfanyl)pentoxymethylbenzene

C13H17F3OS — CID 118612415

IUPAC5-(trifluoromethylsulfanyl)pentoxymethylbenzene
SMILESFC(F)(F)SCCCCCOCc1ccccc1
InChIInChI=1S/C13H17F3OS/c14-13(15,16)18-10-6-2-5-9-17-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyWVRKGTAUFQNIQH-UHFFFAOYSA-N
MW278.34 g/mol
LogP4.63
Rot. Bonds8

About 5-(trifluoromethylsulfanyl)pentoxymethylbenzene

5-(trifluoromethylsulfanyl)pentoxymethylbenzene (PubChem CID 118612415) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-(trifluoromethylsulfanyl)pentoxymethylbenzene.

Molecular Properties

Compound Name5-(trifluoromethylsulfanyl)pentoxymethylbenzene
PubChem CID118612415
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name5-(trifluoromethylsulfanyl)pentoxymethylbenzene
SMILESFC(F)(F)SCCCCCOCc1ccccc1
InChIInChI=1S/C13H17F3OS/c14-13(15,16)18-10-6-2-5-9-17-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyWVRKGTAUFQNIQH-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(trifluoromethylsulfanyl)pentoxymethylbenzene?
The IUPAC name of 5-(trifluoromethylsulfanyl)pentoxymethylbenzene (CID 118612415) is 5-(trifluoromethylsulfanyl)pentoxymethylbenzene.
What is the SMILES notation for 5-(trifluoromethylsulfanyl)pentoxymethylbenzene?
The canonical SMILES for 5-(trifluoromethylsulfanyl)pentoxymethylbenzene is FC(F)(F)SCCCCCOCc1ccccc1.
What is the InChIKey of 5-(trifluoromethylsulfanyl)pentoxymethylbenzene?
The InChIKey is WVRKGTAUFQNIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3OS/c14-13(15,16)18-10-6-2-5-9-17-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 5-(trifluoromethylsulfanyl)pentoxymethylbenzene?
5-(trifluoromethylsulfanyl)pentoxymethylbenzene has a molecular weight of 278.34 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfanyl)pentoxymethylbenzene is sourced from PubChem (CID 118612415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).