4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate

C58H44O10S2+2 — CID 59660045

IUPAC4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate
SMILESO=C(COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1)OCCCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C58H44O10S2/c59-55(37-65-43-25-31-53-49(35-43)57(61)47-17-7-9-19-51(47)69(53)45-27-21-41(22-28-45)67-39-13-3-1-4-14-39)63-33-11-12-34-64-56(60)38-66-44-26-32-54-50(36-44)58(62)48-18-8-10-20-52(48)70(54)46-29-23-42(24-30-46)68-40-15-5-2-6-16-40/h1-10,13-32,35-36H,11-12,33-34,37-38H2/q+2
InChIKeyMOIWZJHAWPZQHV-UHFFFAOYSA-N
MW965.11 g/mol
LogP13.41
Rot. Bonds17

About 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate

4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate (PubChem CID 59660045) has the molecular formula C58H44O10S2+2 and a molecular weight of 965.11 g/mol. Its IUPAC name is 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate.

Molecular Properties

Compound Name4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate
PubChem CID59660045
Molecular FormulaC58H44O10S2+2
Molecular Weight965.11 g/mol
Exact Mass964.24
IUPAC Name4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate
SMILESO=C(COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1)OCCCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C58H44O10S2/c59-55(37-65-43-25-31-53-49(35-43)57(61)47-17-7-9-19-51(47)69(53)45-27-21-41(22-28-45)67-39-13-3-1-4-14-39)63-33-11-12-34-64-56(60)38-66-44-26-32-54-50(36-44)58(62)48-18-8-10-20-52(48)70(54)46-29-23-42(24-30-46)68-40-15-5-2-6-16-40/h1-10,13-32,35-36H,11-12,33-34,37-38H2/q+2
InChIKeyMOIWZJHAWPZQHV-UHFFFAOYSA-N
XLogP13.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.11
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate with MolForge

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Related Compounds

2-Methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
CID 10571555
2-(Carboxymethoxy)thioxanthone
CID 3019853
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The IUPAC name of 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate (CID 59660045) is 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate.
What is the SMILES notation for 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The canonical SMILES for 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate is O=C(COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1)OCCCCOC(=O)COc1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
The InChIKey is MOIWZJHAWPZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44O10S2/c59-55(37-65-43-25-31-53-49(35-43)57(61)47-17-7-9-19-51(47)69(53)45-27-21-41(22-28-45)67-39-13-3-1-4-14-39)63-33-11-12-34-64-56(60)38-66-44-26-32-54-50(36-44)58(62)48-18-8-10-20-52(48)70(54)46-29-23-42(24-30-46)68-40-15-5-2-6-16-40/h1-10,13-32,35-36H,11-12,33-34,37-38H2/q+2.
What are the key properties of 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate?
4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate has a molecular weight of 965.11 g/mol, XLogP of 13.41, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetyl]oxybutyl 2-[9-oxo-10-(4-phenoxyphenyl)thioxanthen-10-ium-2-yl]oxyacetate is sourced from PubChem (CID 59660045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).