2-(9-oxothioxanthen-2-yl)oxyacetic acid

C15H10O4S — CID 3019853

IUPAC2-(9-oxothioxanthen-2-yl)oxyacetic acid
SMILESO=C(O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)
InChIKeyLJUKODJASZSKFL-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.88
Rot. Bonds3

About 2-(9-oxothioxanthen-2-yl)oxyacetic acid

2-(9-oxothioxanthen-2-yl)oxyacetic acid (PubChem CID 3019853) has the molecular formula C15H10O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(9-oxothioxanthen-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(9-oxothioxanthen-2-yl)oxyacetic acid
PubChem CID3019853
Molecular FormulaC15H10O4S
Molecular Weight286.31 g/mol
Exact Mass286.03
IUPAC Name2-(9-oxothioxanthen-2-yl)oxyacetic acid
SMILESO=C(O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)
InChIKeyLJUKODJASZSKFL-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-oxothioxanthen-2-yl)oxyacetic acid?
The IUPAC name of 2-(9-oxothioxanthen-2-yl)oxyacetic acid (CID 3019853) is 2-(9-oxothioxanthen-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(9-oxothioxanthen-2-yl)oxyacetic acid?
The canonical SMILES for 2-(9-oxothioxanthen-2-yl)oxyacetic acid is O=C(O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-(9-oxothioxanthen-2-yl)oxyacetic acid?
The InChIKey is LJUKODJASZSKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17).
What are the key properties of 2-(9-oxothioxanthen-2-yl)oxyacetic acid?
2-(9-oxothioxanthen-2-yl)oxyacetic acid has a molecular weight of 286.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxothioxanthen-2-yl)oxyacetic acid is sourced from PubChem (CID 3019853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).