4-oxo-5-sulfanylchromene-2-carboxylic acid

C10H6O4S — CID 13230877

IUPAC4-oxo-5-sulfanylchromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(S)cccc2o1
InChIInChI=1S/C10H6O4S/c11-5-4-7(10(12)13)14-6-2-1-3-8(15)9(5)6/h1-4,15H,(H,12,13)
InChIKeyORAKFFOAIGGERH-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.78
Rot. Bonds1

About 4-oxo-5-sulfanylchromene-2-carboxylic acid

4-oxo-5-sulfanylchromene-2-carboxylic acid (PubChem CID 13230877) has the molecular formula C10H6O4S and a molecular weight of 222.22 g/mol. Its IUPAC name is 4-oxo-5-sulfanylchromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-sulfanylchromene-2-carboxylic acid
PubChem CID13230877
Molecular FormulaC10H6O4S
Molecular Weight222.22 g/mol
Exact Mass222.00
IUPAC Name4-oxo-5-sulfanylchromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(S)cccc2o1
InChIInChI=1S/C10H6O4S/c11-5-4-7(10(12)13)14-6-2-1-3-8(15)9(5)6/h1-4,15H,(H,12,13)
InChIKeyORAKFFOAIGGERH-UHFFFAOYSA-N
XLogP1.78
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid
CID 134307076
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
5,6-dihydroxy-4-oxochromene-2-carboxylic acid
CID 18546047
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
5-hydroxy-4-oxochromene-2-carboxamide
CID 22924487
4-propan-2-yloxy-1-benzofuran-2-carboxylic acid
CID 68711544
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-7-fluoro-4-oxochromene-2-carboxylic acid
CID 75235432
5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 51380894
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408320
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170602343

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-sulfanylchromene-2-carboxylic acid?
The IUPAC name of 4-oxo-5-sulfanylchromene-2-carboxylic acid (CID 13230877) is 4-oxo-5-sulfanylchromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-sulfanylchromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-sulfanylchromene-2-carboxylic acid is O=C(O)c1cc(=O)c2c(S)cccc2o1.
What is the InChIKey of 4-oxo-5-sulfanylchromene-2-carboxylic acid?
The InChIKey is ORAKFFOAIGGERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O4S/c11-5-4-7(10(12)13)14-6-2-1-3-8(15)9(5)6/h1-4,15H,(H,12,13).
What are the key properties of 4-oxo-5-sulfanylchromene-2-carboxylic acid?
4-oxo-5-sulfanylchromene-2-carboxylic acid has a molecular weight of 222.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-sulfanylchromene-2-carboxylic acid is sourced from PubChem (CID 13230877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).