bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate

C10H6F6N2O6S2 — CID 87098946

IUPACbis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate
SMILES[H]/N=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1/C(=N/[H])OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F6N2O6S2/c11-9(12,13)25(19,20)23-7(17)5-3-1-2-4-6(5)8(18)24-26(21,22)10(14,15)16/h1-4,17-18H/b17-7-,18-8-
InChIKeyOQYXUZIGJIZYCA-MZAUSLISSA-N
MW428.29 g/mol
LogP2.07
Rot. Bonds4

About bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate

bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate (PubChem CID 87098946) has the molecular formula C10H6F6N2O6S2 and a molecular weight of 428.29 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate
PubChem CID87098946
Molecular FormulaC10H6F6N2O6S2
Molecular Weight428.29 g/mol
Exact Mass427.96
IUPAC Namebis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate
SMILES[H]/N=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1/C(=N/[H])OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H6F6N2O6S2/c11-9(12,13)25(19,20)23-7(17)5-3-1-2-4-6(5)8(18)24-26(21,22)10(14,15)16/h1-4,17-18H/b17-7-,18-8-
InChIKeyOQYXUZIGJIZYCA-MZAUSLISSA-N
XLogP2.07
TPSA134.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate?
The IUPAC name of bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate (CID 87098946) is bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate.
What is the SMILES notation for bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate?
The canonical SMILES for bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate is [H]/N=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1/C(=N/[H])OS(=O)(=O)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate?
The InChIKey is OQYXUZIGJIZYCA-MZAUSLISSA-N. The full InChI is InChI=1S/C10H6F6N2O6S2/c11-9(12,13)25(19,20)23-7(17)5-3-1-2-4-6(5)8(18)24-26(21,22)10(14,15)16/h1-4,17-18H/b17-7-,18-8-.
What are the key properties of bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate?
bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate has a molecular weight of 428.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl) benzene-1,2-dicarboximidate is sourced from PubChem (CID 87098946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).