3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate

C11H4F6I3O5S- — CID 170530977

IUPAC3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(I)c1I
InChIInChI=1S/C11H5F6I3O5S/c12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)4-1-2-5(18)7(20)6(4)19/h1-2H,3H2,(H,22,23,24)/p-1
InChIKeyLTRZUCKHOYKMFR-UHFFFAOYSA-M
MW742.91 g/mol
LogP4.07
Rot. Bonds4

About 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate

3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 170530977) has the molecular formula C11H4F6I3O5S- and a molecular weight of 742.91 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate
PubChem CID170530977
Molecular FormulaC11H4F6I3O5S-
Molecular Weight742.91 g/mol
Exact Mass742.68
IUPAC Name3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate
SMILESO=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(I)c1I
InChIInChI=1S/C11H5F6I3O5S/c12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)4-1-2-5(18)7(20)6(4)19/h1-2H,3H2,(H,22,23,24)/p-1
InChIKeyLTRZUCKHOYKMFR-UHFFFAOYSA-M
XLogP4.07
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.91
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-Dioxodithiolan-4-yl) 4-fluorobenzoate
CID 72163431
(1,1-Dioxodithiolan-4-yl) 4-iodobenzoate
CID 72163570
(1,1-Dioxodithiolan-4-yl) 2-iodobenzoate
CID 72163571
[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl] benzoate
CID 149719450
Bis(4-methoxycarbonylphenyl)iodanium;trifluoromethanesulfonate
CID 158921622
[(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate
CID 59782615
[(Z)-3-(trifluoromethylsulfonyloxy)but-2-en-2-yl] benzoate
CID 13718111
(7,7,7-Trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate
CID 134938945
4-(Trifluoromethylsulfonyloxy)butyl benzoate
CID 135072410
2-Iodosylbenzoic acid triflate
CID 162393190
[(E)-3-fluorosulfonylprop-2-enyl] benzoate
CID 164670512
(4-Ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide
CID 177437384

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate (CID 170530977) is 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(I)c1I.
What is the InChIKey of 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate?
The InChIKey is LTRZUCKHOYKMFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H5F6I3O5S/c12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)4-1-2-5(18)7(20)6(4)19/h1-2H,3H2,(H,22,23,24)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate?
3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 742.91 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 170530977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).