2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate

C57H50O21S3 — CID 59660046

IUPAC2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate
SMILESCCC(OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O)(OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O)OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C57H50O21S3/c1-2-57(76-33-67-21-24-70-51(58)30-73-36-15-18-48-42(27-36)54(61)39-9-3-6-12-45(39)79(48)64,77-34-68-22-25-71-52(59)31-74-37-16-19-49-43(28-37)55(62)40-10-4-7-13-46(40)80(49)65)78-35-69-23-26-72-53(60)32-75-38-17-20-50-44(29-38)56(63)41-11-5-8-14-47(41)81(50)66/h3-20,27-29H,2,21-26,30-35H2,1H3
InChIKeyGABLYQGMNSTWAF-UHFFFAOYSA-N
MW1167.21 g/mol
LogP6.02
Rot. Bonds28

About 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate

2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate (PubChem CID 59660046) has the molecular formula C57H50O21S3 and a molecular weight of 1167.21 g/mol. Its IUPAC name is 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate.

Molecular Properties

Compound Name2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate
PubChem CID59660046
Molecular FormulaC57H50O21S3
Molecular Weight1167.21 g/mol
Exact Mass1166.20
IUPAC Name2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate
SMILESCCC(OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O)(OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O)OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C57H50O21S3/c1-2-57(76-33-67-21-24-70-51(58)30-73-36-15-18-48-42(27-36)54(61)39-9-3-6-12-45(39)79(48)64,77-34-68-22-25-71-52(59)31-74-37-16-19-49-43(28-37)55(62)40-10-4-7-13-46(40)80(49)65)78-35-69-23-26-72-53(60)32-75-38-17-20-50-44(29-38)56(63)41-11-5-8-14-47(41)81(50)66/h3-20,27-29H,2,21-26,30-35H2,1H3
InChIKeyGABLYQGMNSTWAF-UHFFFAOYSA-N
XLogP6.02
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.21
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
CID 10571555
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
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
4-[2,2-Bis[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxymethyl]butoxy]butyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679428
2,3-Bis[[2-(1,3-difluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxy]propyl 2-(1,3-difluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679429
2-[2-[3-[2-[2-[2-(1-Fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxy]-2,2-bis[2-[2-[2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetate
CID 89679433
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
2-(2-Ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid
CID 161429600
(1-Methylcyclopentyl) 2-[10-(4-fluorophenyl)-9-oxothioxanthen-10-ium-2-yl]oxyacetate
CID 163696253
2-(4-Fluorophenyl)propan-2-yl 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate
CID 169017199

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate?
The IUPAC name of 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate (CID 59660046) is 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate.
What is the SMILES notation for 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate?
The canonical SMILES for 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate is CCC(OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O)(OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O)OCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2=O.
What is the InChIKey of 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate?
The InChIKey is GABLYQGMNSTWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50O21S3/c1-2-57(76-33-67-21-24-70-51(58)30-73-36-15-18-48-42(27-36)54(61)39-9-3-6-12-45(39)79(48)64,77-34-68-22-25-71-52(59)31-74-37-16-19-49-43(28-37)55(62)40-10-4-7-13-46(40)80(49)65)78-35-69-23-26-72-53(60)32-75-38-17-20-50-44(29-38)56(63)41-11-5-8-14-47(41)81(50)66/h3-20,27-29H,2,21-26,30-35H2,1H3.
What are the key properties of 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate?
2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate has a molecular weight of 1167.21 g/mol, XLogP of 6.02, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis[2-[2-(9,10-dioxothioxanthen-2-yl)oxyacetyl]oxyethoxymethoxy]propoxymethoxy]ethyl 2-(9,10-dioxothioxanthen-2-yl)oxyacetate is sourced from PubChem (CID 59660046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).