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

C14H10ClNO6S — CID 69139963

IUPAC4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C14H10ClNO6S/c15-8-1-3-9(4-2-8)23(21,22)10-5-11(16-7-10)12(17)6-13(18)14(19)20/h1-7,16-17H,(H,19,20)
InChIKeyLBYVGAMEYZXTJT-UHFFFAOYSA-N
MW355.76 g/mol
LogP2.05
Rot. Bonds5

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

4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69139963) has the molecular formula C14H10ClNO6S and a molecular weight of 355.76 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69139963
Molecular FormulaC14H10ClNO6S
Molecular Weight355.76 g/mol
Exact Mass354.99
IUPAC Name4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C14H10ClNO6S/c15-8-1-3-9(4-2-8)23(21,22)10-5-11(16-7-10)12(17)6-13(18)14(19)20/h1-7,16-17H,(H,19,20)
InChIKeyLBYVGAMEYZXTJT-UHFFFAOYSA-N
XLogP2.05
TPSA124.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 52.05
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'}

Analyze 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-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-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69139963) is 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1cc(S(=O)(=O)c2ccc(Cl)cc2)c[nH]1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is LBYVGAMEYZXTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO6S/c15-8-1-3-9(4-2-8)23(21,22)10-5-11(16-7-10)12(17)6-13(18)14(19)20/h1-7,16-17H,(H,19,20).
What are the key properties of 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 355.76 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69139963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).