4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole

C7H2F10N2O4S2 — CID 157145089

IUPAC4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole
SMILESO=S(=O)(c1nc[nH]c1S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F10N2O4S2/c8-4(9,10)6(14,15)24(20,21)2-3(19-1-18-2)25(22,23)7(16,17)5(11,12)13/h1H,(H,18,19)
InChIKeyAKPNYJMRMSMIBC-UHFFFAOYSA-N
MW432.22 g/mol
LogP2.27
Rot. Bonds4

About 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole

4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole (PubChem CID 157145089) has the molecular formula C7H2F10N2O4S2 and a molecular weight of 432.22 g/mol. Its IUPAC name is 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole.

Molecular Properties

Compound Name4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole
PubChem CID157145089
Molecular FormulaC7H2F10N2O4S2
Molecular Weight432.22 g/mol
Exact Mass431.93
IUPAC Name4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole
SMILESO=S(=O)(c1nc[nH]c1S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F10N2O4S2/c8-4(9,10)6(14,15)24(20,21)2-3(19-1-18-2)25(22,23)7(16,17)5(11,12)13/h1H,(H,18,19)
InChIKeyAKPNYJMRMSMIBC-UHFFFAOYSA-N
XLogP2.27
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole?
The IUPAC name of 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole (CID 157145089) is 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole.
What is the SMILES notation for 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole?
The canonical SMILES for 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole is O=S(=O)(c1nc[nH]c1S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole?
The InChIKey is AKPNYJMRMSMIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F10N2O4S2/c8-4(9,10)6(14,15)24(20,21)2-3(19-1-18-2)25(22,23)7(16,17)5(11,12)13/h1H,(H,18,19).
What are the key properties of 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole?
4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole has a molecular weight of 432.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,1,2,2,2-pentafluoroethylsulfonyl)-1H-imidazole is sourced from PubChem (CID 157145089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).