4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C14H10FNO6S — CID 69138471

IUPAC4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1c[nH]cc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H10FNO6S/c15-8-1-3-9(4-2-8)23(21,22)13-7-16-6-10(13)11(17)5-12(18)14(19)20/h1-7,16-17H,(H,19,20)
InChIKeyFCRPTXFINOZSAY-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.54
Rot. Bonds5

About 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69138471) has the molecular formula C14H10FNO6S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69138471
Molecular FormulaC14H10FNO6S
Molecular Weight339.30 g/mol
Exact Mass339.02
IUPAC Name4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1c[nH]cc1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H10FNO6S/c15-8-1-3-9(4-2-8)23(21,22)13-7-16-6-10(13)11(17)5-12(18)14(19)20/h1-7,16-17H,(H,19,20)
InChIKeyFCRPTXFINOZSAY-UHFFFAOYSA-N
XLogP1.54
TPSA124.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[4-(4-chlorophenyl)sulfonyl-1H-pyrazol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69139273
4-[2-(benzenesulfonyl)furan-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69137796
4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69139963
4-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69140875
1-(4-fluorophenyl)-4-hydroxy-3,4-dioxobut-1-en-1-olate
CID 54720835
2-[2-[4-(4-fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
ethyl 4-(4-methylphenyl)sulfonyl-1H-pyrrole-3-carboxylate
CID 10565651
(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 59971218
4-(3-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 85213230
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
4-[5-(benzenesulfonyl)thiophen-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138287

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69138471) is 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1c[nH]cc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is FCRPTXFINOZSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO6S/c15-8-1-3-9(4-2-8)23(21,22)13-7-16-6-10(13)11(17)5-12(18)14(19)20/h1-7,16-17H,(H,19,20).
What are the key properties of 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 339.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69138471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).