2-hydroxyimino-2-methylsulfonyl-1-phenylethanone

C9H9NO4S — CID 154330181

IUPAC2-hydroxyimino-2-methylsulfonyl-1-phenylethanone
SMILESCS(=O)(=O)C(=NO)C(=O)c1ccccc1
InChIInChI=1S/C9H9NO4S/c1-15(13,14)9(10-12)8(11)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyUOEQVFDQXSHGMU-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.70
Rot. Bonds2

About 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone

2-hydroxyimino-2-methylsulfonyl-1-phenylethanone (PubChem CID 154330181) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-hydroxyimino-2-methylsulfonyl-1-phenylethanone
PubChem CID154330181
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-hydroxyimino-2-methylsulfonyl-1-phenylethanone
SMILESCS(=O)(=O)C(=NO)C(=O)c1ccccc1
InChIInChI=1S/C9H9NO4S/c1-15(13,14)9(10-12)8(11)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyUOEQVFDQXSHGMU-UHFFFAOYSA-N
XLogP0.70
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
2-methylsulfonyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)hydrazinylidene]-1-phenylethanone
CID 76611005
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
2-oxo-2-phenyl-1-(phenylhydrazinylidene)ethanesulfonate
CID 4571760
ethyl N-hydroxy-2-oxo-2-phenylethanimidate
CID 163663046
N-(2-methylsulfonyl-1,2-diphenylethylidene)hydroxylamine
CID 174925218
ethane;1-phenylpropane-1,2-dione
CID 91588764

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone?
The IUPAC name of 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone (CID 154330181) is 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone.
What is the SMILES notation for 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone?
The canonical SMILES for 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone is CS(=O)(=O)C(=NO)C(=O)c1ccccc1.
What is the InChIKey of 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone?
The InChIKey is UOEQVFDQXSHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-15(13,14)9(10-12)8(11)7-5-3-2-4-6-7/h2-6,12H,1H3.
What are the key properties of 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone?
2-hydroxyimino-2-methylsulfonyl-1-phenylethanone has a molecular weight of 227.24 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-2-methylsulfonyl-1-phenylethanone is sourced from PubChem (CID 154330181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).