4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate

C34H26O8S2 — CID 59660048

IUPAC4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESO=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C34H26O8S2/c35-31(19-41-21-11-13-29-25(17-21)33(37)23-7-1-3-9-27(23)43-29)39-15-5-6-16-40-32(36)20-42-22-12-14-30-26(18-22)34(38)24-8-2-4-10-28(24)44-30/h1-4,7-14,17-18H,5-6,15-16,19-20H2
InChIKeyYFWIXWMFHYHMKF-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.47
Rot. Bonds11

About 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate

4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate (PubChem CID 59660048) has the molecular formula C34H26O8S2 and a molecular weight of 626.71 g/mol. Its IUPAC name is 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate.

Molecular Properties

Compound Name4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
PubChem CID59660048
Molecular FormulaC34H26O8S2
Molecular Weight626.71 g/mol
Exact Mass626.11
IUPAC Name4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
SMILESO=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C34H26O8S2/c35-31(19-41-21-11-13-29-25(17-21)33(37)23-7-1-3-9-27(23)43-29)39-15-5-6-16-40-32(36)20-42-22-12-14-30-26(18-22)34(38)24-8-2-4-10-28(24)44-30/h1-4,7-14,17-18H,5-6,15-16,19-20H2
InChIKeyYFWIXWMFHYHMKF-UHFFFAOYSA-N
XLogP6.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The IUPAC name of 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate (CID 59660048) is 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate.
What is the SMILES notation for 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The canonical SMILES for 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate is O=C(COc1ccc2sc3ccccc3c(=O)c2c1)OCCCCOC(=O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
The InChIKey is YFWIXWMFHYHMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8S2/c35-31(19-41-21-11-13-29-25(17-21)33(37)23-7-1-3-9-27(23)43-29)39-15-5-6-16-40-32(36)20-42-22-12-14-30-26(18-22)34(38)24-8-2-4-10-28(24)44-30/h1-4,7-14,17-18H,5-6,15-16,19-20H2.
What are the key properties of 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate?
4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate has a molecular weight of 626.71 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate is sourced from PubChem (CID 59660048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).