4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C14H10O7S — CID 69137796

IUPAC4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccoc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10O7S/c15-11(8-12(16)13(17)18)10-6-7-21-14(10)22(19,20)9-4-2-1-3-5-9/h1-8,15H,(H,17,18)
InChIKeyXDLUYTSUKZUWFV-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.66
Rot. Bonds5

About 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69137796) has the molecular formula C14H10O7S and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69137796
Molecular FormulaC14H10O7S
Molecular Weight322.29 g/mol
Exact Mass322.01
IUPAC Name4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccoc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10O7S/c15-11(8-12(16)13(17)18)10-6-7-21-14(10)22(19,20)9-4-2-1-3-5-9/h1-8,15H,(H,17,18)
InChIKeyXDLUYTSUKZUWFV-UHFFFAOYSA-N
XLogP1.66
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69137796) is 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1ccoc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is XDLUYTSUKZUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7S/c15-11(8-12(16)13(17)18)10-6-7-21-14(10)22(19,20)9-4-2-1-3-5-9/h1-8,15H,(H,17,18).
What are the key properties of 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 322.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69137796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).