1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid

C13H9F3INO5S — CID 159985254

IUPAC1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=[N+]([O-])c1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C12H8INO2.CHF3O3S/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(15)16;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)
InChIKeyOGGFJQPCOJOMCG-UHFFFAOYSA-N
MW475.18 g/mol
LogP4.26
Rot. Bonds2

About 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid

1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid (PubChem CID 159985254) has the molecular formula C13H9F3INO5S and a molecular weight of 475.18 g/mol. Its IUPAC name is 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid
PubChem CID159985254
Molecular FormulaC13H9F3INO5S
Molecular Weight475.18 g/mol
Exact Mass474.92
IUPAC Name1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=[N+]([O-])c1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C12H8INO2.CHF3O3S/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(15)16;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)
InChIKeyOGGFJQPCOJOMCG-UHFFFAOYSA-N
XLogP4.26
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.18
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 173141243
2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid
CID 162534448
2-(4-nitrophenyl)benzenecarbothioamide
CID 87769374
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
4-nitrobenzenesulfonic acid
CID 160847002
1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid
CID 173141796
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
(4-nitrophenyl)azanium;trifluoromethanesulfonate
CID 15820537
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid?
The IUPAC name of 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid (CID 159985254) is 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid?
The canonical SMILES for 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=[N+]([O-])c1ccc(-c2ccccc2I)cc1.
What is the InChIKey of 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid?
The InChIKey is OGGFJQPCOJOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8INO2.CHF3O3S/c13-12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(15)16;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7).
What are the key properties of 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid?
1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid has a molecular weight of 475.18 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 159985254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).