ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C21H21ClO4S — CID 20768127

IUPACethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccc(C=O)cc2Cl)c2c1CCCC2
InChIInChI=1S/C21H21ClO4S/c1-2-25-21(24)13-26-18-8-10-19(16-6-4-3-5-15(16)18)27-20-9-7-14(12-23)11-17(20)22/h7-12H,2-6,13H2,1H3
InChIKeyHGEIYBRXVTVBEL-UHFFFAOYSA-N
MW404.92 g/mol
LogP5.12
Rot. Bonds7

About ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 20768127) has the molecular formula C21H21ClO4S and a molecular weight of 404.92 g/mol. Its IUPAC name is ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID20768127
Molecular FormulaC21H21ClO4S
Molecular Weight404.92 g/mol
Exact Mass404.08
IUPAC Nameethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccc(C=O)cc2Cl)c2c1CCCC2
InChIInChI=1S/C21H21ClO4S/c1-2-25-21(24)13-26-18-8-10-19(16-6-4-3-5-15(16)18)27-20-9-7-14(12-23)11-17(20)22/h7-12H,2-6,13H2,1H3
InChIKeyHGEIYBRXVTVBEL-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 20768127) is ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is CCOC(=O)COc1ccc(Sc2ccc(C=O)cc2Cl)c2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is HGEIYBRXVTVBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO4S/c1-2-25-21(24)13-26-18-8-10-19(16-6-4-3-5-15(16)18)27-20-9-7-14(12-23)11-17(20)22/h7-12H,2-6,13H2,1H3.
What are the key properties of ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 404.92 g/mol, XLogP of 5.12, 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-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 20768127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).