3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde

C12H13F3O4S — CID 116616040

IUPAC3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OCCSC(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-17-9-5-8(7-16)6-10(18-2)11(9)19-3-4-20-12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyPUQBMZGGLYIHLL-UHFFFAOYSA-N
MW310.29 g/mol
LogP3.15
Rot. Bonds7

About 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde

3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde (PubChem CID 116616040) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
PubChem CID116616040
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OCCSC(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-17-9-5-8(7-16)6-10(18-2)11(9)19-3-4-20-12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyPUQBMZGGLYIHLL-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
4-[2-(dimethylamino)ethoxy]-3,5-dimethoxybenzaldehyde
CID 43516597
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930
[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615218
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
4-[[4-[(4-formyl-2,6-dimethoxyphenoxy)methyl]-2,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde
CID 21037530
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde
CID 176508000
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
CID 87769001
CID 87769001

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The IUPAC name of 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde (CID 116616040) is 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde.
What is the SMILES notation for 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The canonical SMILES for 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde is COc1cc(C=O)cc(OC)c1OCCSC(F)(F)F.
What is the InChIKey of 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The InChIKey is PUQBMZGGLYIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-17-9-5-8(7-16)6-10(18-2)11(9)19-3-4-20-12(13,14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde has a molecular weight of 310.29 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde is sourced from PubChem (CID 116616040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).