methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate

C11H10F2N2O4S — CID 16749767

IUPACmethyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate
SMILESCO/C(C)=N\S(=O)(=O)c1cccc(OC(F)F)c1C#N
InChIInChI=1S/C11H10F2N2O4S/c1-7(18-2)15-20(16,17)10-5-3-4-9(8(10)6-14)19-11(12)13/h3-5,11H,1-2H3/b15-7-
InChIKeyBLJYQZIWDMBSSP-CHHVJCJISA-N
MW304.27 g/mol
LogP1.91
Rot. Bonds4

About methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate

methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate (PubChem CID 16749767) has the molecular formula C11H10F2N2O4S and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate.

Molecular Properties

Compound Namemethyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate
PubChem CID16749767
Molecular FormulaC11H10F2N2O4S
Molecular Weight304.27 g/mol
Exact Mass304.03
IUPAC Namemethyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate
SMILESCO/C(C)=N\S(=O)(=O)c1cccc(OC(F)F)c1C#N
InChIInChI=1S/C11H10F2N2O4S/c1-7(18-2)15-20(16,17)10-5-3-4-9(8(10)6-14)19-11(12)13/h3-5,11H,1-2H3/b15-7-
InChIKeyBLJYQZIWDMBSSP-CHHVJCJISA-N
XLogP1.91
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate?
The IUPAC name of methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate (CID 16749767) is methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate.
What is the SMILES notation for methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate?
The canonical SMILES for methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate is CO/C(C)=N\S(=O)(=O)c1cccc(OC(F)F)c1C#N.
What is the InChIKey of methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate?
The InChIKey is BLJYQZIWDMBSSP-CHHVJCJISA-N. The full InChI is InChI=1S/C11H10F2N2O4S/c1-7(18-2)15-20(16,17)10-5-3-4-9(8(10)6-14)19-11(12)13/h3-5,11H,1-2H3/b15-7-.
What are the key properties of methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate?
methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate has a molecular weight of 304.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[2-cyano-3-(difluoromethoxy)phenyl]sulfonylethanimidate is sourced from PubChem (CID 16749767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).