[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate

C22H19NO4S — CID 123773464

IUPAC[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate
SMILESO=C(CCC(=NOS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NO4S/c24-22(19-12-6-2-7-13-19)17-16-21(18-10-4-1-5-11-18)23-27-28(25,26)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyREVVAUMQIOUAOI-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.46
Rot. Bonds8

About [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate

[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate (PubChem CID 123773464) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate.

Molecular Properties

Compound Name[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate
PubChem CID123773464
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate
SMILESO=C(CCC(=NOS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NO4S/c24-22(19-12-6-2-7-13-19)17-16-21(18-10-4-1-5-11-18)23-27-28(25,26)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyREVVAUMQIOUAOI-UHFFFAOYSA-N
XLogP4.46
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
CID 87327794
(4Z)-1,4-diphenyl-4-phenylmethoxyiminobutan-1-one
CID 88532291
1,4-diphenyl-4-trimethylsilyloxyiminobutan-1-one
CID 88532056
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
(4-oxohexan-2-ylideneamino) benzenesulfonate
CID 173378651
[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
CID 87328764
(Z)-N,N'-dimethoxy-1,4-diphenylbutane-1,4-diimine
CID 87328023
1-phenyl-2-(triphenyl-λ4-sulfanyl)ethanone
CID 66720884
1-phenylbutan-1-one
CID 10315
nitroso benzenesulfonate
CID 88672539

Frequently Asked Questions

What is the IUPAC name of [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate?
The IUPAC name of [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate (CID 123773464) is [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate.
What is the SMILES notation for [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate?
The canonical SMILES for [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate is O=C(CCC(=NOS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate?
The InChIKey is REVVAUMQIOUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c24-22(19-12-6-2-7-13-19)17-16-21(18-10-4-1-5-11-18)23-27-28(25,26)20-14-8-3-9-15-20/h1-15H,16-17H2.
What are the key properties of [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate?
[(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate has a molecular weight of 393.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-oxo-1,4-diphenylbutylidene)amino] benzenesulfonate is sourced from PubChem (CID 123773464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).