(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium

C13H14N3O4S+ — CID 125488273

IUPAC(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium
SMILESCc1ccc(S(=O)(=O)/C([N+]#N)=C(/O)N2CCCC2=O)cc1
InChIInChI=1S/C13H13N3O4S/c1-9-4-6-10(7-5-9)21(19,20)12(15-14)13(18)16-8-2-3-11(16)17/h4-7H,2-3,8H2,1H3/p+1/b13-12+
InChIKeyFOXIHNWXJSFJMJ-OUKQBFOZSA-O
MW308.34 g/mol
LogP1.93
Rot. Bonds3

About (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium

(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium (PubChem CID 125488273) has the molecular formula C13H14N3O4S+ and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium.

Molecular Properties

Compound Name(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium
PubChem CID125488273
Molecular FormulaC13H14N3O4S+
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium
SMILESCc1ccc(S(=O)(=O)/C([N+]#N)=C(/O)N2CCCC2=O)cc1
InChIInChI=1S/C13H13N3O4S/c1-9-4-6-10(7-5-9)21(19,20)12(15-14)13(18)16-8-2-3-11(16)17/h4-7H,2-3,8H2,1H3/p+1/b13-12+
InChIKeyFOXIHNWXJSFJMJ-OUKQBFOZSA-O
XLogP1.93
TPSA102.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium?
The IUPAC name of (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium (CID 125488273) is (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium.
What is the SMILES notation for (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium?
The canonical SMILES for (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium is Cc1ccc(S(=O)(=O)/C([N+]#N)=C(/O)N2CCCC2=O)cc1.
What is the InChIKey of (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium?
The InChIKey is FOXIHNWXJSFJMJ-OUKQBFOZSA-O. The full InChI is InChI=1S/C13H13N3O4S/c1-9-4-6-10(7-5-9)21(19,20)12(15-14)13(18)16-8-2-3-11(16)17/h4-7H,2-3,8H2,1H3/p+1/b13-12+.
What are the key properties of (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium?
(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium has a molecular weight of 308.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium is sourced from PubChem (CID 125488273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).