4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate

C23H16NO6S- — CID 172974156

IUPAC4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate
SMILESO=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(c2ccccc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C23H17NO6S/c25-21(16-9-5-2-6-10-16)19-20(15-7-3-1-4-8-15)24(23(27)22(19)26)17-11-13-18(14-12-17)31(28,29)30/h1-14,20,25H,(H,28,29,30)/p-1/b21-19+
InChIKeyJQOPWHOSHCFTLX-XUTLUUPISA-M
MW434.45 g/mol
LogP3.22
Rot. Bonds4

About 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate

4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate (PubChem CID 172974156) has the molecular formula C23H16NO6S- and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate
PubChem CID172974156
Molecular FormulaC23H16NO6S-
Molecular Weight434.45 g/mol
Exact Mass434.07
IUPAC Name4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate
SMILESO=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(c2ccccc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C23H17NO6S/c25-21(16-9-5-2-6-10-16)19-20(15-7-3-1-4-8-15)24(23(27)22(19)26)17-11-13-18(14-12-17)31(28,29)30/h1-14,20,25H,(H,28,29,30)/p-1/b21-19+
InChIKeyJQOPWHOSHCFTLX-XUTLUUPISA-M
XLogP3.22
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-4-[hydroxy(phenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 5441812
(4Z,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98335436
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5442055
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate?
The IUPAC name of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate (CID 172974156) is 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate.
What is the SMILES notation for 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate?
The canonical SMILES for 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate is O=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(c2ccccc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate?
The InChIKey is JQOPWHOSHCFTLX-XUTLUUPISA-M. The full InChI is InChI=1S/C23H17NO6S/c25-21(16-9-5-2-6-10-16)19-20(15-7-3-1-4-8-15)24(23(27)22(19)26)17-11-13-18(14-12-17)31(28,29)30/h1-14,20,25H,(H,28,29,30)/p-1/b21-19+.
What are the key properties of 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate?
4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate has a molecular weight of 434.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonate is sourced from PubChem (CID 172974156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).