(Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium

C13H14N3O4S+ — CID 6858038

IUPAC(Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium
SMILESN#[N+]/C(=C(/O)CN1CCCC1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13N3O4S/c14-15-13(11(17)9-16-8-4-7-12(16)18)21(19,20)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2/p+1/b13-11-
InChIKeyGMKSEPSFZTUICR-QBFSEMIESA-O
MW308.34 g/mol
LogP1.66
Rot. Bonds4

About (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium

(Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium (PubChem CID 6858038) has the molecular formula C13H14N3O4S+ and a molecular weight of 308.34 g/mol. Its IUPAC name is (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium.

Molecular Properties

Compound Name(Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium
PubChem CID6858038
Molecular FormulaC13H14N3O4S+
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Name(Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium
SMILESN#[N+]/C(=C(/O)CN1CCCC1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13N3O4S/c14-15-13(11(17)9-16-8-4-7-12(16)18)21(19,20)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2/p+1/b13-11-
InChIKeyGMKSEPSFZTUICR-QBFSEMIESA-O
XLogP1.66
TPSA102.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.66
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 (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium?
The IUPAC name of (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium (CID 6858038) is (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium.
What is the SMILES notation for (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium?
The canonical SMILES for (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium is N#[N+]/C(=C(/O)CN1CCCC1=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium?
The InChIKey is GMKSEPSFZTUICR-QBFSEMIESA-O. The full InChI is InChI=1S/C13H13N3O4S/c14-15-13(11(17)9-16-8-4-7-12(16)18)21(19,20)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2/p+1/b13-11-.
What are the key properties of (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium?
(Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium has a molecular weight of 308.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(benzenesulfonyl)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)prop-1-ene-1-diazonium is sourced from PubChem (CID 6858038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).