ethyl benzenesulfonylmethanimidate

C9H11NO3S — CID 20849990

IUPACethyl benzenesulfonylmethanimidate
SMILES[H]/N=C(\OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c1-2-13-9(10)14(11,12)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3/b10-9+
InChIKeyWEFFTTVBFVTAIG-MDZDMXLPSA-N
MW213.26 g/mol
LogP1.43
Rot. Bonds2

About ethyl benzenesulfonylmethanimidate

ethyl benzenesulfonylmethanimidate (PubChem CID 20849990) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is ethyl benzenesulfonylmethanimidate.

Molecular Properties

Compound Nameethyl benzenesulfonylmethanimidate
PubChem CID20849990
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Nameethyl benzenesulfonylmethanimidate
SMILES[H]/N=C(\OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c1-2-13-9(10)14(11,12)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3/b10-9+
InChIKeyWEFFTTVBFVTAIG-MDZDMXLPSA-N
XLogP1.43
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethoxycarbonyl 2-(benzenesulfonyl)ethanimidate;hydrochloride
CID 174455565
ethyl N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]carbamate
CID 3090384
ethyl 2-phenylsulfonothioyloxyacetate
CID 23464249
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
CID 10596293
ethyl (3Z)-3-hydrazinylidene-2-imino-3-phenylpropanoate
CID 142279990
ethyl (Z)-3-amino-4,4,4-trifluoro-2-phenylbut-2-enimidate
CID 143937185
ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate
CID 102579345
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100

Frequently Asked Questions

What is the IUPAC name of ethyl benzenesulfonylmethanimidate?
The IUPAC name of ethyl benzenesulfonylmethanimidate (CID 20849990) is ethyl benzenesulfonylmethanimidate.
What is the SMILES notation for ethyl benzenesulfonylmethanimidate?
The canonical SMILES for ethyl benzenesulfonylmethanimidate is [H]/N=C(\OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl benzenesulfonylmethanimidate?
The InChIKey is WEFFTTVBFVTAIG-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-13-9(10)14(11,12)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3/b10-9+.
What are the key properties of ethyl benzenesulfonylmethanimidate?
ethyl benzenesulfonylmethanimidate has a molecular weight of 213.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzenesulfonylmethanimidate is sourced from PubChem (CID 20849990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).