hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium

C12HF18IO4S — CID 88736484

IUPAChydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium
SMILESFc1c(F)c(F)c([I+]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F.O=S(=O)([O-])O
InChIInChI=1S/C12F18I.H2O4S/c13-1-2(14)4(16)6(5(17)3(1)15)31-12(29,30)10(24,25)8(20,21)7(18,19)9(22,23)11(26,27)28;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1
InChIKeyJQXHQBLYTJGXOC-UHFFFAOYSA-M
MW710.07 g/mol
LogP2.34
Rot. Bonds6

About hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium

hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium (PubChem CID 88736484) has the molecular formula C12HF18IO4S and a molecular weight of 710.07 g/mol. Its IUPAC name is hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium.

Molecular Properties

Compound Namehydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium
PubChem CID88736484
Molecular FormulaC12HF18IO4S
Molecular Weight710.07 g/mol
Exact Mass709.84
IUPAC Namehydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium
SMILESFc1c(F)c(F)c([I+]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F.O=S(=O)([O-])O
InChIInChI=1S/C12F18I.H2O4S/c13-1-2(14)4(16)6(5(17)3(1)15)31-12(29,30)10(24,25)8(20,21)7(18,19)9(22,23)11(26,27)28;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1
InChIKeyJQXHQBLYTJGXOC-UHFFFAOYSA-M
XLogP2.34
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.07
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(2,3,4,5,6-pentafluorophenyl)iodanium
CID 87467530
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
CID 139920698
potassium 2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)benzenesulfonate
CID 141230624
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
CID 141491959
azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate
CID 141492304
sodium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro(113C)hexane-1-sulfonate
CID 169446237
cesium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87123612
sodium perfluoroheptanesulfonate
CID 87558139
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium?
The IUPAC name of hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium (CID 88736484) is hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium.
What is the SMILES notation for hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium?
The canonical SMILES for hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium is Fc1c(F)c(F)c([I+]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1F.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium?
The InChIKey is JQXHQBLYTJGXOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12F18I.H2O4S/c13-1-2(14)4(16)6(5(17)3(1)15)31-12(29,30)10(24,25)8(20,21)7(18,19)9(22,23)11(26,27)28;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium?
hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium has a molecular weight of 710.07 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;(2,3,4,5,6-pentafluorophenyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium is sourced from PubChem (CID 88736484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).