4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid

C11H11NO5S — CID 57170331

IUPAC4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C11H11NO5S/c1-8-2-4-9(5-3-8)18(16,17)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)
InChIKeyGKBNAZFWKQVDJD-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.44
Rot. Bonds4

About 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid

4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid (PubChem CID 57170331) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid
PubChem CID57170331
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C11H11NO5S/c1-8-2-4-9(5-3-8)18(16,17)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)
InChIKeyGKBNAZFWKQVDJD-UHFFFAOYSA-N
XLogP0.44
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid (CID 57170331) is 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid is Cc1ccc(S(=O)(=O)NC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid?
The InChIKey is GKBNAZFWKQVDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-8-2-4-9(5-3-8)18(16,17)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid?
4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid has a molecular weight of 269.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57170331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).