4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one

C11H13NO4S — CID 173162924

IUPAC4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one
SMILESCC(=O)C(C=NO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-3-5-10(6-4-8)17(15,16)11(7-12-14)9(2)13/h3-7,11,14H,1-2H3
InChIKeyOCGLPYWBFLELQS-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.19
Rot. Bonds4

About 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one

4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one (PubChem CID 173162924) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one
PubChem CID173162924
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one
SMILESCC(=O)C(C=NO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-3-5-10(6-4-8)17(15,16)11(7-12-14)9(2)13/h3-7,11,14H,1-2H3
InChIKeyOCGLPYWBFLELQS-UHFFFAOYSA-N
XLogP1.19
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Phenyl-2-(phenylsulfonyl)-3-butenal oxime
CID 5904850
1-Diazo-1-(toluene-4-sulfonyl)-propan-2-one
CID 72274745
[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate
CID 142271865
N-[(E)-2-(benzenesulfonyl)-4-phenylbut-3-enylidene]hydroxylamine
CID 16195046
[(E)-2,4-dioxopentylideneamino] phenylmethanesulfonate
CID 20267033
[(Z)-3-oxobutan-2-ylideneamino] 4-methylbenzenesulfonate
CID 21918110
1-Diazonio-3-methyl-1-(4-methylbenzene-1-sulfonyl)but-1-en-2-olate
CID 53693894
(3-Oxobutan-2-ylideneamino) 4-methylbenzenesulfonate
CID 54188342
N-[4-(4-methylphenyl)sulfonylbutylideneamino]hydroxylamine
CID 57019405
1-Diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
CID 57025716
[(E)-[2-[1-(4-methylsulfanylphenyl)-2-oxoethenyl]-2H-thiophen-5-ylidene]amino] methanesulfonate
CID 57075047
(2,4-Dioxopentylideneamino) phenylmethanesulfonate
CID 57180294

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one?
The IUPAC name of 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one (CID 173162924) is 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one is CC(=O)C(C=NO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one?
The InChIKey is OCGLPYWBFLELQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8-3-5-10(6-4-8)17(15,16)11(7-12-14)9(2)13/h3-7,11,14H,1-2H3.
What are the key properties of 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one?
4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one has a molecular weight of 255.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-3-(4-methylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 173162924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).