2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate

C18H16O7S — CID 10571555

IUPAC2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
SMILESCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C18H16O7S/c1-23-8-9-24-17(19)11-25-12-6-7-16-14(10-12)18(20)13-4-2-3-5-15(13)26(16,21)22/h2-7,10H,8-9,11H2,1H3
InChIKeyLHIJQBDSNZJDCB-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.63
Rot. Bonds6

About 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate

2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate (PubChem CID 10571555) has the molecular formula C18H16O7S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate.

Molecular Properties

Compound Name2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
PubChem CID10571555
Molecular FormulaC18H16O7S
Molecular Weight376.39 g/mol
Exact Mass376.06
IUPAC Name2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate
SMILESCOCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C18H16O7S/c1-23-8-9-24-17(19)11-25-12-6-7-16-14(10-12)18(20)13-4-2-3-5-15(13)26(16,21)22/h2-7,10H,8-9,11H2,1H3
InChIKeyLHIJQBDSNZJDCB-UHFFFAOYSA-N
XLogP1.63
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate?
The IUPAC name of 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate (CID 10571555) is 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate.
What is the SMILES notation for 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate?
The canonical SMILES for 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate is COCCOC(=O)COc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate?
The InChIKey is LHIJQBDSNZJDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S/c1-23-8-9-24-17(19)11-25-12-6-7-16-14(10-12)18(20)13-4-2-3-5-15(13)26(16,21)22/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate?
2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate has a molecular weight of 376.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(9,10,10-trioxothioxanthen-2-yl)oxyacetate is sourced from PubChem (CID 10571555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).