2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid

C15H9FO4S — CID 67286258

IUPAC2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid
SMILESO=C(O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C15H9FO4S/c16-9-5-6-10(20-7-12(17)18)15-13(9)14(19)8-3-1-2-4-11(8)21-15/h1-6H,7H2,(H,17,18)
InChIKeySUNBSVWZNWBEQV-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.02
Rot. Bonds3

About 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid

2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid (PubChem CID 67286258) has the molecular formula C15H9FO4S and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid
PubChem CID67286258
Molecular FormulaC15H9FO4S
Molecular Weight304.30 g/mol
Exact Mass304.02
IUPAC Name2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid
SMILESO=C(O)COc1ccc(F)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C15H9FO4S/c16-9-5-6-10(20-7-12(17)18)15-13(9)14(19)8-3-1-2-4-11(8)21-15/h1-6H,7H2,(H,17,18)
InChIKeySUNBSVWZNWBEQV-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.02
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-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid?
The IUPAC name of 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid (CID 67286258) is 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid?
The canonical SMILES for 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid is O=C(O)COc1ccc(F)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid?
The InChIKey is SUNBSVWZNWBEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FO4S/c16-9-5-6-10(20-7-12(17)18)15-13(9)14(19)8-3-1-2-4-11(8)21-15/h1-6H,7H2,(H,17,18).
What are the key properties of 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid?
2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid has a molecular weight of 304.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-9-oxothioxanthen-4-yl)oxyacetic acid is sourced from PubChem (CID 67286258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).