2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid

C46H43F5O14S2 — CID 161304240

IUPAC2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)OCCOCCOC(C)Oc1ccc(F)c2c(=O)c3ccccc3sc12.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=c1c2ccccc2sc2c(O)ccc(F)c12
InChIInChI=1S/C22H21FO6S.C13H7FO2S.C9H14O4.C2HF3O2/c1-3-19(24)28-13-11-26-10-12-27-14(2)29-17-9-8-16(23)20-21(25)15-6-4-5-7-18(15)30-22(17)20;14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13;1-3-9(10)13-8-7-12-6-5-11-4-2;3-2(4,5)1(6)7/h3-9,14H,1,10-13H2,2H3;1-6,15H;3-4H,1-2,5-8H2;(H,6,7)
InChIKeyLYBCFHLBCWLRDS-UHFFFAOYSA-N
MW978.96 g/mol
LogP8.83
Rot. Bonds18

About 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid

2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid (PubChem CID 161304240) has the molecular formula C46H43F5O14S2 and a molecular weight of 978.96 g/mol. Its IUPAC name is 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid
PubChem CID161304240
Molecular FormulaC46H43F5O14S2
Molecular Weight978.96 g/mol
Exact Mass978.20
IUPAC Name2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)OCCOCCOC(C)Oc1ccc(F)c2c(=O)c3ccccc3sc12.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=c1c2ccccc2sc2c(O)ccc(F)c12
InChIInChI=1S/C22H21FO6S.C13H7FO2S.C9H14O4.C2HF3O2/c1-3-19(24)28-13-11-26-10-12-27-14(2)29-17-9-8-16(23)20-21(25)15-6-4-5-7-18(15)30-22(17)20;14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13;1-3-9(10)13-8-7-12-6-5-11-4-2;3-2(4,5)1(6)7/h3-9,14H,1,10-13H2,2H3;1-6,15H;3-4H,1-2,5-8H2;(H,6,7)
InChIKeyLYBCFHLBCWLRDS-UHFFFAOYSA-N
XLogP8.83
TPSA190.42 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.96
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-1-fluorothioxanthen-9-one;ethane
CID 144535192
(1,4-dimethyl-9-oxothioxanthen-2-yl) 5-prop-2-enoyloxypentanoate
CID 167351239
2-[2-[1-[2-[1-[2-[2-(1-hydroxyprop-2-enoxy)ethoxy]ethoxy]ethoxymethyl]-2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 137384220
2-[2-[1-[2-[[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]cyclopropyl]methyl]-3-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 123883529
(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
CID 167351185
2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
CID 167537271
2-[2-(1-ethenoxypropan-2-yloxy)ethoxy]ethyl prop-2-enoate
CID 165147394
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 9-oxothioxanthene-1-carboxylate
CID 58325531
5-[2-(9-oxothioxanthen-1-yl)oxyacetyl]oxypentan-2-yl prop-2-enoate
CID 177308252

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid (CID 161304240) is 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid is C=CC(=O)OCCOCCOC(C)Oc1ccc(F)c2c(=O)c3ccccc3sc12.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=c1c2ccccc2sc2c(O)ccc(F)c12.
What is the InChIKey of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid?
The InChIKey is LYBCFHLBCWLRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO6S.C13H7FO2S.C9H14O4.C2HF3O2/c1-3-19(24)28-13-11-26-10-12-27-14(2)29-17-9-8-16(23)20-21(25)15-6-4-5-7-18(15)30-22(17)20;14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13;1-3-9(10)13-8-7-12-6-5-11-4-2;3-2(4,5)1(6)7/h3-9,14H,1,10-13H2,2H3;1-6,15H;3-4H,1-2,5-8H2;(H,6,7).
What are the key properties of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid?
2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid has a molecular weight of 978.96 g/mol, XLogP of 8.83, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;1-fluoro-4-hydroxythioxanthen-9-one;2-[2-[1-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161304240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).