(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate

C22H27F3INO5S — CID 24939027

IUPAC(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate
SMILESCC(C)c1cc(C(C)C)c([I+]c2ccc([N+](=O)[O-])cc2)c(C(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H27INO2.CHF3O3S/c1-13(2)16-11-19(14(3)4)21(20(12-16)15(5)6)22-17-7-9-18(10-8-17)23(24)25;2-1(3,4)8(5,6)7/h7-15H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyLCMAIFBJHGHWAZ-UHFFFAOYSA-M
MW601.43 g/mol
LogP3.14
Rot. Bonds6

About (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate

(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate (PubChem CID 24939027) has the molecular formula C22H27F3INO5S and a molecular weight of 601.43 g/mol. Its IUPAC name is (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate
PubChem CID24939027
Molecular FormulaC22H27F3INO5S
Molecular Weight601.43 g/mol
Exact Mass601.06
IUPAC Name(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate
SMILESCC(C)c1cc(C(C)C)c([I+]c2ccc([N+](=O)[O-])cc2)c(C(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H27INO2.CHF3O3S/c1-13(2)16-11-19(14(3)4)21(20(12-16)15(5)6)22-17-7-9-18(10-8-17)23(24)25;2-1(3,4)8(5,6)7/h7-15H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyLCMAIFBJHGHWAZ-UHFFFAOYSA-M
XLogP3.14
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
(4-nitrophenyl)azanium;trifluoromethanesulfonate
CID 15820537
(4-methoxyphenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium
CID 102410678
4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 58533485
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
CID 178123013
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate?
The IUPAC name of (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate (CID 24939027) is (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate is CC(C)c1cc(C(C)C)c([I+]c2ccc([N+](=O)[O-])cc2)c(C(C)C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate?
The InChIKey is LCMAIFBJHGHWAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27INO2.CHF3O3S/c1-13(2)16-11-19(14(3)4)21(20(12-16)15(5)6)22-17-7-9-18(10-8-17)23(24)25;2-1(3,4)8(5,6)7/h7-15H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate?
(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate has a molecular weight of 601.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 24939027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).