bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H8F9IN2O7S — CID 22593412

IUPACbis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=[N+]([O-])c1cccc([I+]c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8IN2O4.C4HF9O3S/c16-14(17)11-5-1-3-9(7-11)13-10-4-2-6-12(8-10)15(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-8H;(H,14,15,16)/q+1;/p-1
InChIKeyLMOYZFKCQSRGLA-UHFFFAOYSA-M
MW670.20 g/mol
LogP1.59
Rot. Bonds7

About bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22593412) has the molecular formula C16H8F9IN2O7S and a molecular weight of 670.20 g/mol. Its IUPAC name is bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22593412
Molecular FormulaC16H8F9IN2O7S
Molecular Weight670.20 g/mol
Exact Mass669.90
IUPAC Namebis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=[N+]([O-])c1cccc([I+]c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H8IN2O4.C4HF9O3S/c16-14(17)11-5-1-3-9(7-11)13-10-4-2-6-12(8-10)15(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-8H;(H,14,15,16)/q+1;/p-1
InChIKeyLMOYZFKCQSRGLA-UHFFFAOYSA-M
XLogP1.59
TPSA143.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22593412) is bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=[N+]([O-])c1cccc([I+]c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LMOYZFKCQSRGLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8IN2O4.C4HF9O3S/c16-14(17)11-5-1-3-9(7-11)13-10-4-2-6-12(8-10)15(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-8H;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 670.20 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-nitrophenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22593412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).