(1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate

C11H11F3NO6S2- — CID 58035629

IUPAC(1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate
SMILESC[C@@H](/C([O-])=N/S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/p-1/t7-/m1/s1
InChIKeyDDLPYOCJHQSVSZ-SSDOTTSWSA-M
MW374.34 g/mol
LogP0.74
Rot. Bonds5

About (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate

(1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate (PubChem CID 58035629) has the molecular formula C11H11F3NO6S2- and a molecular weight of 374.34 g/mol. Its IUPAC name is (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate.

Molecular Properties

Compound Name(1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate
PubChem CID58035629
Molecular FormulaC11H11F3NO6S2-
Molecular Weight374.34 g/mol
Exact Mass374.00
IUPAC Name(1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate
SMILESC[C@@H](/C([O-])=N/S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/p-1/t7-/m1/s1
InChIKeyDDLPYOCJHQSVSZ-SSDOTTSWSA-M
XLogP0.74
TPSA112.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butylphenyl trifluoromethanesulfonate
CID 11011452
3-(Propan-2-yl)phenyl trifluoromethanesulfonate
CID 19360552
Trifluoromethanesulfonic acid 4-butylphenyl ester
CID 21252187
(4-Propan-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 429735
[4-[(1S,2S)-2-methylcyclohexyl]phenyl] trifluoromethanesulfonate
CID 134951814
[4-(2-Methylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 138976600
[4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate
CID 164670177
[4-[4-(Trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
CID 4169192
4-Pentylphenyl trifluoromethanesulfonate
CID 10494145
[4-(4-Propylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 10861063
Methanesulfonic acid, trifluoro-, 4-(2-methylpropyl)phenyl ester
CID 10934890
[4-(4,4-Difluorocyclohexyl)phenyl] trifluoromethanesulfonate
CID 11057048

Frequently Asked Questions

What is the IUPAC name of (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate?
The IUPAC name of (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate (CID 58035629) is (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate.
What is the SMILES notation for (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate?
The canonical SMILES for (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate is C[C@@H](/C([O-])=N/S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate?
The InChIKey is DDLPYOCJHQSVSZ-SSDOTTSWSA-M. The full InChI is InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/p-1/t7-/m1/s1.
What are the key properties of (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate?
(1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate has a molecular weight of 374.34 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2R)-N-methylsulfonyl-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanimidate is sourced from PubChem (CID 58035629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).