ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate

C13H19NO4S — CID 6282444

IUPACethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
SMILESCCO/C(C)=N/OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H19NO4S/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3/b14-12+
InChIKeyKQCBSWBQAXTILK-WYMLVPIESA-N
MW285.37 g/mol
LogP2.69
Rot. Bonds4

About ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate

ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate (PubChem CID 6282444) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
PubChem CID6282444
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nameethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
SMILESCCO/C(C)=N/OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H19NO4S/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3/b14-12+
InChIKeyKQCBSWBQAXTILK-WYMLVPIESA-N
XLogP2.69
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1Z)-N-(2,4,6-trimethylphenyl)sulfonyloxyprop-2-enimidate
CID 137406027
amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
CID 172937987
amino 2,4,6-trimethylbenzenesulfonate
CID 11830845
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
CID 154216478
[ethyl(2-oxopropanoyl)amino] 2,4,6-trimethylbenzenesulfonate
CID 174894280
amino 2,4,6-trimethylbenzenesulfonate;methyl 2,4,6-trimethylbenzenesulfonate
CID 163939417
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
1-(2,4,6-trimethylphenyl)sulfonylpropan-2-one
CID 28753715
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate
CID 13003290
[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
CID 10648416
2-(2,4,6-trimethylphenyl)sulfonylpropan-2-amine
CID 117036213

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
The IUPAC name of ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate (CID 6282444) is ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate.
What is the SMILES notation for ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
The canonical SMILES for ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate is CCO/C(C)=N/OS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
The InChIKey is KQCBSWBQAXTILK-WYMLVPIESA-N. The full InChI is InChI=1S/C13H19NO4S/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3/b14-12+.
What are the key properties of ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate has a molecular weight of 285.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate is sourced from PubChem (CID 6282444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).