N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate

C9H9F4NO7S2-2 — CID 162487835

IUPACN-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate
SMILESCC(=O)/C(=C(\C)[O-])S(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)N=C(C)[O-]
InChIInChI=1S/C9H11F4NO7S2/c1-4(15)7(5(2)16)22(18,19)8(10,11)9(12,13)23(20,21)14-6(3)17/h15H,1-3H3,(H,14,17)/p-2/b7-4-
InChIKeyJIEMIKFUWWKGDL-DAXSKMNVSA-L
MW383.30 g/mol
LogP-1.12
Rot. Bonds6

About N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate

N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate (PubChem CID 162487835) has the molecular formula C9H9F4NO7S2-2 and a molecular weight of 383.30 g/mol. Its IUPAC name is N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate.

Molecular Properties

Compound NameN-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate
PubChem CID162487835
Molecular FormulaC9H9F4NO7S2-2
Molecular Weight383.30 g/mol
Exact Mass382.98
IUPAC NameN-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate
SMILESCC(=O)/C(=C(\C)[O-])S(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)N=C(C)[O-]
InChIInChI=1S/C9H11F4NO7S2/c1-4(15)7(5(2)16)22(18,19)8(10,11)9(12,13)23(20,21)14-6(3)17/h15H,1-3H3,(H,14,17)/p-2/b7-4-
InChIKeyJIEMIKFUWWKGDL-DAXSKMNVSA-L
XLogP-1.12
TPSA143.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-(trifluoromethylsulfonyl)ethanimidate
CID 20807114
(1Z)-2,2-dimethyl-N-(trifluoromethylsulfonyl)propanimidate
CID 155621283
5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one
CID 123297351
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate
CID 59386224
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
2,2,2-trifluoroacetate acetate
CID 19379527
(1Z)-2,2,3,3,4,4,4-heptafluoro-N-methylsulfonylbutanimidate
CID 140705470
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
zinc 2,2,2-trifluoroacetate
CID 22604677
CID 170997250
CID 170997250
zinc;2-oxopropanoate;trihydrate
CID 18364061
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079

Frequently Asked Questions

What is the IUPAC name of N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate?
The IUPAC name of N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate (CID 162487835) is N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate.
What is the SMILES notation for N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate?
The canonical SMILES for N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate is CC(=O)/C(=C(\C)[O-])S(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)N=C(C)[O-].
What is the InChIKey of N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate?
The InChIKey is JIEMIKFUWWKGDL-DAXSKMNVSA-L. The full InChI is InChI=1S/C9H11F4NO7S2/c1-4(15)7(5(2)16)22(18,19)8(10,11)9(12,13)23(20,21)14-6(3)17/h15H,1-3H3,(H,14,17)/p-2/b7-4-.
What are the key properties of N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate?
N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate has a molecular weight of 383.30 g/mol, XLogP of -1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,2,2-tetrafluoro-2-[(Z)-2-oxido-4-oxopent-2-en-3-yl]sulfonylethyl]sulfonylethanimidate is sourced from PubChem (CID 162487835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).