ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate

C21H19FO4S — CID 59028778

IUPACethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1cccc2cc(S(=O)(=O)c3cccc(F)c3)ccc12
InChIInChI=1S/C21H19FO4S/c1-2-26-21(23)12-9-15-5-3-6-16-13-19(10-11-20(15)16)27(24,25)18-8-4-7-17(22)14-18/h3-8,10-11,13-14H,2,9,12H2,1H3
InChIKeyIRUMCHNKQZRUGB-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.31
Rot. Bonds6

About ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate

ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate (PubChem CID 59028778) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate
PubChem CID59028778
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Nameethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1cccc2cc(S(=O)(=O)c3cccc(F)c3)ccc12
InChIInChI=1S/C21H19FO4S/c1-2-26-21(23)12-9-15-5-3-6-16-13-19(10-11-20(15)16)27(24,25)18-8-4-7-17(22)14-18/h3-8,10-11,13-14H,2,9,12H2,1H3
InChIKeyIRUMCHNKQZRUGB-UHFFFAOYSA-N
XLogP4.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate (CID 59028778) is ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate is CCOC(=O)CCc1cccc2cc(S(=O)(=O)c3cccc(F)c3)ccc12.
What is the InChIKey of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate?
The InChIKey is IRUMCHNKQZRUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-2-26-21(23)12-9-15-5-3-6-16-13-19(10-11-20(15)16)27(24,25)18-8-4-7-17(22)14-18/h3-8,10-11,13-14H,2,9,12H2,1H3.
What are the key properties of ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate?
ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate has a molecular weight of 386.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]propanoate is sourced from PubChem (CID 59028778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).