ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate

C17H15FO4S2 — CID 54123426

IUPACethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)S(=O)c1cc(F)ccc1S2=O
InChIInChI=1S/C17H15FO4S2/c1-3-22-17(19)10(2)11-4-6-13-15(8-11)24(21)16-9-12(18)5-7-14(16)23(13)20/h4-10H,3H2,1-2H3
InChIKeyNPHVMLHSKAHRKD-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.14
Rot. Bonds3

About ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate

ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate (PubChem CID 54123426) has the molecular formula C17H15FO4S2 and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate
PubChem CID54123426
Molecular FormulaC17H15FO4S2
Molecular Weight366.44 g/mol
Exact Mass366.04
IUPAC Nameethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)S(=O)c1cc(F)ccc1S2=O
InChIInChI=1S/C17H15FO4S2/c1-3-22-17(19)10(2)11-4-6-13-15(8-11)24(21)16-9-12(18)5-7-14(16)23(13)20/h4-10H,3H2,1-2H3
InChIKeyNPHVMLHSKAHRKD-UHFFFAOYSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate?
The IUPAC name of ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate (CID 54123426) is ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate?
The canonical SMILES for ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate is CCOC(=O)C(C)c1ccc2c(c1)S(=O)c1cc(F)ccc1S2=O.
What is the InChIKey of ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate?
The InChIKey is NPHVMLHSKAHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4S2/c1-3-22-17(19)10(2)11-4-6-13-15(8-11)24(21)16-9-12(18)5-7-14(16)23(13)20/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate?
ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate has a molecular weight of 366.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-fluoro-5,10-dioxothianthren-2-yl)propanoate is sourced from PubChem (CID 54123426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).