4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde

C13H15F3O3S — CID 116616036

IUPAC4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
SMILESCCCOc1ccc(C=O)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C13H15F3O3S/c1-2-5-18-11-4-3-10(9-17)12(8-11)19-6-7-20-13(14,15)16/h3-4,8-9H,2,5-7H2,1H3
InChIKeyWOYBGQUMQHUBJK-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.92
Rot. Bonds8

About 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde

4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde (PubChem CID 116616036) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
PubChem CID116616036
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
SMILESCCCOc1ccc(C=O)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C13H15F3O3S/c1-2-5-18-11-4-3-10(9-17)12(8-11)19-6-7-20-13(14,15)16/h3-4,8-9H,2,5-7H2,1H3
InChIKeyWOYBGQUMQHUBJK-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
CID 114493979
3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623386
4-fluoro-2-propoxybenzaldehyde
CID 74889364
2-(cyclobutylmethoxy)-4-propoxybenzaldehyde
CID 65459200
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
2-[(3-fluorophenyl)methoxy]-4-propoxybenzaldehyde
CID 43388336
N-ethyl-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 43388307
2-(2-imidazol-1-ylethoxy)-4-propoxybenzaldehyde
CID 43471263

Frequently Asked Questions

What is the IUPAC name of 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The IUPAC name of 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde (CID 116616036) is 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde.
What is the SMILES notation for 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The canonical SMILES for 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde is CCCOc1ccc(C=O)c(OCCSC(F)(F)F)c1.
What is the InChIKey of 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The InChIKey is WOYBGQUMQHUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-2-5-18-11-4-3-10(9-17)12(8-11)19-6-7-20-13(14,15)16/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde has a molecular weight of 308.32 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde is sourced from PubChem (CID 116616036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).