methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

C11H8F3NO7S — CID 145016387

IUPACmethyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO7S/c1-21-10(16)5-2-7-6-8(15(17)18)3-4-9(7)22-23(19,20)11(12,13)14/h2-6H,1H3/b5-2-
InChIKeyGQWNIIQQGSDNNH-DJWKRKHSSA-N
MW355.25 g/mol
LogP2.01
Rot. Bonds5

About methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (PubChem CID 145016387) has the molecular formula C11H8F3NO7S and a molecular weight of 355.25 g/mol. Its IUPAC name is methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
PubChem CID145016387
Molecular FormulaC11H8F3NO7S
Molecular Weight355.25 g/mol
Exact Mass355.00
IUPAC Namemethyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H8F3NO7S/c1-21-10(16)5-2-7-6-8(15(17)18)3-4-9(7)22-23(19,20)11(12,13)14/h2-6H,1H3/b5-2-
InChIKeyGQWNIIQQGSDNNH-DJWKRKHSSA-N
XLogP2.01
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7043369
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
CID 142751693
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate
CID 166173134
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride
CID 2759602
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (CID 145016387) is methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is COC(=O)/C=C\c1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The InChIKey is GQWNIIQQGSDNNH-DJWKRKHSSA-N. The full InChI is InChI=1S/C11H8F3NO7S/c1-21-10(16)5-2-7-6-8(15(17)18)3-4-9(7)22-23(19,20)11(12,13)14/h2-6H,1H3/b5-2-.
What are the key properties of methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate has a molecular weight of 355.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 145016387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).