ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate

C17H16O4S — CID 139661445

IUPACethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C17H16O4S/c1-2-20-17(19)12-21-14-7-9-15(10-8-14)22-16-6-4-3-5-13(16)11-18/h3-11H,2,12H2,1H3
InChIKeyZTRATNDLQJGZAX-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.59
Rot. Bonds7

About ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate

ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate (PubChem CID 139661445) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate
PubChem CID139661445
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Nameethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C17H16O4S/c1-2-20-17(19)12-21-14-7-9-15(10-8-14)22-16-6-4-3-5-13(16)11-18/h3-11H,2,12H2,1H3
InChIKeyZTRATNDLQJGZAX-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate
CID 139661607
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]butanoate
CID 139661561
ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate
CID 175179172
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
CID 88937368
CID 88937368
2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde
CID 63803584
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
CID 141454766
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
propyl 2-(4-formylphenoxy)acetate
CID 17245126
ethyl 2-[4-[4-(2-oxoethoxy)benzoyl]phenoxy]acetate
CID 118085162
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate (CID 139661445) is ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(Sc2ccccc2C=O)cc1.
What is the InChIKey of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate?
The InChIKey is ZTRATNDLQJGZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-20-17(19)12-21-14-7-9-15(10-8-14)22-16-6-4-3-5-13(16)11-18/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate?
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate has a molecular weight of 316.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate is sourced from PubChem (CID 139661445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).