4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C14H10O6S2 — CID 69138287

IUPAC4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1csc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H10O6S2/c15-11(7-12(16)14(17)18)9-6-13(21-8-9)22(19,20)10-4-2-1-3-5-10/h1-8,15H,(H,17,18)
InChIKeyLRYYTMCKMYPTGL-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.13
Rot. Bonds5

About 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69138287) has the molecular formula C14H10O6S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69138287
Molecular FormulaC14H10O6S2
Molecular Weight338.36 g/mol
Exact Mass337.99
IUPAC Name4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1csc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H10O6S2/c15-11(7-12(16)14(17)18)9-6-13(21-8-9)22(19,20)10-4-2-1-3-5-10/h1-8,15H,(H,17,18)
InChIKeyLRYYTMCKMYPTGL-UHFFFAOYSA-N
XLogP2.13
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69138287) is 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1csc(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is LRYYTMCKMYPTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S2/c15-11(7-12(16)14(17)18)9-6-13(21-8-9)22(19,20)10-4-2-1-3-5-10/h1-8,15H,(H,17,18).
What are the key properties of 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69138287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).