1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole

C11H8F3N3O4S2 — CID 9264772

IUPAC1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
SMILESCn1ccnc1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O4S2/c1-16-5-4-15-10(16)22-9-3-2-7(6-8(9)17(18)19)23(20,21)11(12,13)14/h2-6H,1H3
InChIKeyJLPRWVXPUYJGSX-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.77
Rot. Bonds4

About 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole

1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole (PubChem CID 9264772) has the molecular formula C11H8F3N3O4S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole.

Molecular Properties

Compound Name1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
PubChem CID9264772
Molecular FormulaC11H8F3N3O4S2
Molecular Weight367.33 g/mol
Exact Mass366.99
IUPAC Name1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole
SMILESCn1ccnc1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N3O4S2/c1-16-5-4-15-10(16)22-9-3-2-7(6-8(9)17(18)19)23(20,21)11(12,13)14/h2-6H,1H3
InChIKeyJLPRWVXPUYJGSX-UHFFFAOYSA-N
XLogP2.77
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
The IUPAC name of 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole (CID 9264772) is 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole.
What is the SMILES notation for 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
The canonical SMILES for 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole is Cn1ccnc1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
The InChIKey is JLPRWVXPUYJGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O4S2/c1-16-5-4-15-10(16)22-9-3-2-7(6-8(9)17(18)19)23(20,21)11(12,13)14/h2-6H,1H3.
What are the key properties of 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole?
1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole has a molecular weight of 367.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanylimidazole is sourced from PubChem (CID 9264772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).