(E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid

C11H12N2O5S — CID 6435795

IUPAC(E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)NNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C11H12N2O5S/c1-8-2-4-9(5-3-8)19(17,18)13-12-10(14)6-7-11(15)16/h2-7,13H,1H3,(H,12,14)(H,15,16)/b7-6+
InChIKeyXHKFPRCRLKLYBH-VOTSOKGWSA-N
MW284.29 g/mol
LogP-0.05
Rot. Bonds5

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

(E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 6435795) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid
PubChem CID6435795
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name(E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid
SMILESCc1ccc(S(=O)(=O)NNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C11H12N2O5S/c1-8-2-4-9(5-3-8)19(17,18)13-12-10(14)6-7-11(15)16/h2-7,13H,1H3,(H,12,14)(H,15,16)/b7-6+
InChIKeyXHKFPRCRLKLYBH-VOTSOKGWSA-N
XLogP-0.05
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid (CID 6435795) is (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid is Cc1ccc(S(=O)(=O)NNC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is XHKFPRCRLKLYBH-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-8-2-4-9(5-3-8)19(17,18)13-12-10(14)6-7-11(15)16/h2-7,13H,1H3,(H,12,14)(H,15,16)/b7-6+.
What are the key properties of (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid?
(E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 284.29 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-methylphenyl)sulfonylhydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6435795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).