[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate

C23H22N2O6S2 — CID 87327794

IUPAC[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
SMILESCCC(CC(=NOS(=O)(=O)c1ccccc1)c1ccccc1)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22N2O6S2/c1-2-20(24-30-32(26,27)21-14-8-4-9-15-21)18-23(19-12-6-3-7-13-19)25-31-33(28,29)22-16-10-5-11-17-22/h3-17H,2,18H2,1H3
InChIKeyQVSLAMKXTVEDCH-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.36
Rot. Bonds10

About [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate

[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate (PubChem CID 87327794) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate.

Molecular Properties

Compound Name[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
PubChem CID87327794
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Name[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
SMILESCCC(CC(=NOS(=O)(=O)c1ccccc1)c1ccccc1)=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22N2O6S2/c1-2-20(24-30-32(26,27)21-14-8-4-9-15-21)18-23(19-12-6-3-7-13-19)25-31-33(28,29)22-16-10-5-11-17-22/h3-17H,2,18H2,1H3
InChIKeyQVSLAMKXTVEDCH-UHFFFAOYSA-N
XLogP4.36
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate?
The IUPAC name of [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate (CID 87327794) is [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate.
What is the SMILES notation for [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate?
The canonical SMILES for [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate is CCC(CC(=NOS(=O)(=O)c1ccccc1)c1ccccc1)=NOS(=O)(=O)c1ccccc1.
What is the InChIKey of [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate?
The InChIKey is QVSLAMKXTVEDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-2-20(24-30-32(26,27)21-14-8-4-9-15-21)18-23(19-12-6-3-7-13-19)25-31-33(28,29)22-16-10-5-11-17-22/h3-17H,2,18H2,1H3.
What are the key properties of [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate?
[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate has a molecular weight of 486.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate is sourced from PubChem (CID 87327794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).