3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid

C13H12O6S — CID 139325098

IUPAC3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)Cc1cc2ccccc2oc1=O
InChIInChI=1S/C13H12O6S/c14-11(5-6-20(16,17)18)8-10-7-9-3-1-2-4-12(9)19-13(10)15/h1-4,7H,5-6,8H2,(H,16,17,18)
InChIKeyOBQVOFOTJLALHJ-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.18
Rot. Bonds5

About 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid

3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid (PubChem CID 139325098) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid
PubChem CID139325098
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)Cc1cc2ccccc2oc1=O
InChIInChI=1S/C13H12O6S/c14-11(5-6-20(16,17)18)8-10-7-9-3-1-2-4-12(9)19-13(10)15/h1-4,7H,5-6,8H2,(H,16,17,18)
InChIKeyOBQVOFOTJLALHJ-UHFFFAOYSA-N
XLogP1.18
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid?
The IUPAC name of 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid (CID 139325098) is 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid is O=C(CCS(=O)(=O)O)Cc1cc2ccccc2oc1=O.
What is the InChIKey of 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid?
The InChIKey is OBQVOFOTJLALHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S/c14-11(5-6-20(16,17)18)8-10-7-9-3-1-2-4-12(9)19-13(10)15/h1-4,7H,5-6,8H2,(H,16,17,18).
What are the key properties of 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid?
3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid has a molecular weight of 296.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-(2-oxochromen-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 139325098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).