4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid

C62H73F5O22S2 — CID 160784469

IUPAC4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid
SMILESC.C=CC(=O)OCCOCCOC(C)OCC(COc1ccc(F)c2c(=O)c3ccccc3sc12)OC(C)OCCOCCOC(=O)C=C.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=c1c2ccccc2sc2c(OCC(O)CO)ccc(F)c12
InChIInChI=1S/C34H41FO12S.C16H13FO4S.C9H14O4.C2HF3O2.CH4/c1-5-30(36)43-19-15-39-13-17-41-23(3)45-21-25(47-24(4)42-18-14-40-16-20-44-31(37)6-2)22-46-28-12-11-27(35)32-33(38)26-9-7-8-10-29(26)48-34(28)32;17-11-5-6-12(21-8-9(19)7-18)16-14(11)15(20)10-3-1-2-4-13(10)22-16;1-3-9(10)13-8-7-12-6-5-11-4-2;3-2(4,5)1(6)7;/h5-12,23-25H,1-2,13-22H2,3-4H3;1-6,9,18-19H,7-8H2;3-4H,1-2,5-8H2;(H,6,7);1H4
InChIKeyVCLHXKQIIXVTEX-UHFFFAOYSA-N
MW1329.37 g/mol
LogP9.00
Rot. Bonds36

About 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid

4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid (PubChem CID 160784469) has the molecular formula C62H73F5O22S2 and a molecular weight of 1329.37 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid
PubChem CID160784469
Molecular FormulaC62H73F5O22S2
Molecular Weight1329.37 g/mol
Exact Mass1328.40
IUPAC Name4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid
SMILESC.C=CC(=O)OCCOCCOC(C)OCC(COc1ccc(F)c2c(=O)c3ccccc3sc12)OC(C)OCCOCCOC(=O)C=C.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=c1c2ccccc2sc2c(OCC(O)CO)ccc(F)c12
InChIInChI=1S/C34H41FO12S.C16H13FO4S.C9H14O4.C2HF3O2.CH4/c1-5-30(36)43-19-15-39-13-17-41-23(3)45-21-25(47-24(4)42-18-14-40-16-20-44-31(37)6-2)22-46-28-12-11-27(35)32-33(38)26-9-7-8-10-29(26)48-34(28)32;17-11-5-6-12(21-8-9(19)7-18)16-14(11)15(20)10-3-1-2-4-13(10)22-16;1-3-9(10)13-8-7-12-6-5-11-4-2;3-2(4,5)1(6)7;/h5-12,23-25H,1-2,13-22H2,3-4H3;1-6,9,18-19H,7-8H2;3-4H,1-2,5-8H2;(H,6,7);1H4
InChIKeyVCLHXKQIIXVTEX-UHFFFAOYSA-N
XLogP9.00
TPSA283.10 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.37
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(2,3-Dihydroxy-propoxy)-1-fluoro-thioxanthen-9-one
CID 67285453
acrylic acid 2-{2-[1-(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-ethoxy]-ethoxy}-ethyl ester
CID 67472847
4-[3-(1-Fluoro-2-methyl-9-oxothioxanthen-4-yl)oxy-2-hydroxypropoxy]butyl prop-2-enoate
CID 67472850
2-[2-[1-[3-(1-Fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 67472854
2-[1-(1,2-Difluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 67472857
acrylic acid 4-{3-[2-(1-fluoro-9-oxo-9H-thioxanthen-4-yloxy)-acetoxy]-2-hydroxy-propoxy}-butyl ester
CID 67472861
1-Fluoro-4-[2-[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]thioxanthen-9-one
CID 68021695
4-[4-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxybutoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679423
3-[2-[2,2-Bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]-3-[2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxypropoxy]ethoxy]propoxy]ethoxy]propyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679424
2-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679425
[3-[3-[3-[1-[2-[[3-(2,3-Dihydroxypropoxy)-2-[3-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-3-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]-2-[[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-[3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propoxy]methyl]butoxy]-3-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-[3-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679426
[3-[4-[3-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy-2-hydroxypropoxy]butoxy]-2-hydroxypropyl] 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679427

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid (CID 160784469) is 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid is C.C=CC(=O)OCCOCCOC(C)OCC(COc1ccc(F)c2c(=O)c3ccccc3sc12)OC(C)OCCOCCOC(=O)C=C.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=c1c2ccccc2sc2c(OCC(O)CO)ccc(F)c12.
What is the InChIKey of 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid?
The InChIKey is VCLHXKQIIXVTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FO12S.C16H13FO4S.C9H14O4.C2HF3O2.CH4/c1-5-30(36)43-19-15-39-13-17-41-23(3)45-21-25(47-24(4)42-18-14-40-16-20-44-31(37)6-2)22-46-28-12-11-27(35)32-33(38)26-9-7-8-10-29(26)48-34(28)32;17-11-5-6-12(21-8-9(19)7-18)16-14(11)15(20)10-3-1-2-4-13(10)22-16;1-3-9(10)13-8-7-12-6-5-11-4-2;3-2(4,5)1(6)7;/h5-12,23-25H,1-2,13-22H2,3-4H3;1-6,9,18-19H,7-8H2;3-4H,1-2,5-8H2;(H,6,7);1H4.
What are the key properties of 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid?
4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1329.37 g/mol, XLogP of 9.00, 36 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropoxy)-1-fluorothioxanthen-9-one;2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-[2-[1-[3-(1-fluoro-9-oxothioxanthen-4-yl)oxy-2-[1-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl prop-2-enoate;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160784469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).