4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

C14H9FO6S2 — CID 69140875

IUPAC4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)c1sccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H9FO6S2/c15-8-1-3-9(4-2-8)23(20,21)12-5-6-22-13(12)10(16)7-11(17)14(18)19/h1-7,17H,(H,18,19)
InChIKeyXMMNCVHSEXXGSK-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.43
Rot. Bonds5

About 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 69140875) has the molecular formula C14H9FO6S2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID69140875
Molecular FormulaC14H9FO6S2
Molecular Weight356.35 g/mol
Exact Mass355.98
IUPAC Name4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)c1sccc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H9FO6S2/c15-8-1-3-9(4-2-8)23(20,21)12-5-6-22-13(12)10(16)7-11(17)14(18)19/h1-7,17H,(H,18,19)
InChIKeyXMMNCVHSEXXGSK-UHFFFAOYSA-N
XLogP2.43
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138552
1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139639
3-(benzenesulfonyl)thiophene-2-carboxylic acid
CID 658001
4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138471
(Z)-4-[4-(benzenesulfonyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69140029
3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 43402885
2-[2-[4-(4-fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
2-[2-(4-fluorophenyl)sulfonylanilino]-N,N-dimethylacetamide
CID 20851233
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
CID 54306016
3-sulfothiophene-2-carboxylic acid;hydrochloride
CID 174927942
1-[3-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138157
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrazol-5-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139251

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 69140875) is 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)C(O)=CC(=O)c1sccc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is XMMNCVHSEXXGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO6S2/c15-8-1-3-9(4-2-8)23(20,21)12-5-6-22-13(12)10(16)7-11(17)14(18)19/h1-7,17H,(H,18,19).
What are the key properties of 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 356.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).