[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate

C12H10F6INO9S2 — CID 134929536

IUPAC[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
SMILESCOC/C(=C\I(OS(=O)(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H10F6INO9S2/c1-27-7-10(28-30(23,24)11(13,14)15)6-19(29-31(25,26)12(16,17)18)8-2-4-9(5-3-8)20(21)22/h2-6H,7H2,1H3/b10-6+
InChIKeySMBFSOMWALLJTN-UXBLZVDNSA-N
MW617.24 g/mol
LogP3.41
Rot. Bonds9

About [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate

[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 134929536) has the molecular formula C12H10F6INO9S2 and a molecular weight of 617.24 g/mol. Its IUPAC name is [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
PubChem CID134929536
Molecular FormulaC12H10F6INO9S2
Molecular Weight617.24 g/mol
Exact Mass616.87
IUPAC Name[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
SMILESCOC/C(=C\I(OS(=O)(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H10F6INO9S2/c1-27-7-10(28-30(23,24)11(13,14)15)6-19(29-31(25,26)12(16,17)18)8-2-4-9(5-3-8)20(21)22/h2-6H,7H2,1H3/b10-6+
InChIKeySMBFSOMWALLJTN-UXBLZVDNSA-N
XLogP3.41
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

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Related Compounds

[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 11541047
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene
CID 59310601
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 21472403
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
4-nitrobenzenesulfonic acid
CID 160847002
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
(4-nitrophenyl)azanium;trifluoromethanesulfonate
CID 15820537
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate (CID 134929536) is [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate is COC/C(=C\I(OS(=O)(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is SMBFSOMWALLJTN-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10F6INO9S2/c1-27-7-10(28-30(23,24)11(13,14)15)6-19(29-31(25,26)12(16,17)18)8-2-4-9(5-3-8)20(21)22/h2-6H,7H2,1H3/b10-6+.
What are the key properties of [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate?
[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 617.24 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134929536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).