[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)

C16H10Cl2F12I2O12S4 — CID 10985972

IUPAC[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)(O/C(=C/[I+]c1ccc([I+]/C=C(\CCl)OS(=O)(=O)C(F)(F)F)cc1)CCl)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H10Cl2F6I2O6S2.2CHF3O3S/c15-5-11(29-31(25,26)13(17,18)19)7-23-9-1-2-10(4-3-9)24-8-12(6-16)30-32(27,28)14(20,21)22;2*2-1(3,4)8(5,6)7/h1-4,7-8H,5-6H2;2*(H,5,6,7)/q+2;;/p-2/b11-7+,12-8+;;
InChIKeyXMDTUGHWKLOGEW-JYVZIEBPSA-L
MW1075.20 g/mol
LogP-1.80
Rot. Bonds10

About [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)

[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate) (PubChem CID 10985972) has the molecular formula C16H10Cl2F12I2O12S4 and a molecular weight of 1075.20 g/mol. Its IUPAC name is [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
PubChem CID10985972
Molecular FormulaC16H10Cl2F12I2O12S4
Molecular Weight1075.20 g/mol
Exact Mass1073.63
IUPAC Name[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)(O/C(=C/[I+]c1ccc([I+]/C=C(\CCl)OS(=O)(=O)C(F)(F)F)cc1)CCl)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H10Cl2F6I2O6S2.2CHF3O3S/c15-5-11(29-31(25,26)13(17,18)19)7-23-9-1-2-10(4-3-9)24-8-12(6-16)30-32(27,28)14(20,21)22;2*2-1(3,4)8(5,6)7/h1-4,7-8H,5-6H2;2*(H,5,6,7)/q+2;;/p-2/b11-7+,12-8+;;
InChIKeyXMDTUGHWKLOGEW-JYVZIEBPSA-L
XLogP-1.80
TPSA201.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
CID 11734896
[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium
CID 101039933
2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
CID 10838299
phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate
CID 57372114
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
bis((3,5-dichlorophenyl)-[(Z)-2-methylbut-1-enyl]iodanium);bis(trifluoromethanesulfonate)
CID 139058451
azanide;chloropalladium(1+);trifluoromethanesulfonate
CID 134966712
[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
CID 122393343
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
trifluoromethanesulfonate;triphenyl(trifluoromethylsulfonyloxy)arsanium
CID 162786650
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)?
The IUPAC name of [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate) (CID 10985972) is [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate) is O=S(=O)(O/C(=C/[I+]c1ccc([I+]/C=C(\CCl)OS(=O)(=O)C(F)(F)F)cc1)CCl)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)?
The InChIKey is XMDTUGHWKLOGEW-JYVZIEBPSA-L. The full InChI is InChI=1S/C14H10Cl2F6I2O6S2.2CHF3O3S/c15-5-11(29-31(25,26)13(17,18)19)7-23-9-1-2-10(4-3-9)24-8-12(6-16)30-32(27,28)14(20,21)22;2*2-1(3,4)8(5,6)7/h1-4,7-8H,5-6H2;2*(H,5,6,7)/q+2;;/p-2/b11-7+,12-8+;;.
What are the key properties of [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)?
[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate) has a molecular weight of 1075.20 g/mol, XLogP of -1.80, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10985972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).