[2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C10H2F6N2O6S2 — CID 11281687

IUPAC[2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESN#Cc1c(OS(=O)(=O)C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c1C#N
InChIInChI=1S/C10H2F6N2O6S2/c11-9(12,13)25(19,20)23-7-1-2-8(6(4-18)5(7)3-17)24-26(21,22)10(14,15)16/h1-2H
InChIKeyFCAPKPPCJBYHEC-UHFFFAOYSA-N
MW424.26 g/mol
LogP1.89
Rot. Bonds4

About [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 11281687) has the molecular formula C10H2F6N2O6S2 and a molecular weight of 424.26 g/mol. Its IUPAC name is [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID11281687
Molecular FormulaC10H2F6N2O6S2
Molecular Weight424.26 g/mol
Exact Mass423.93
IUPAC Name[2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESN#Cc1c(OS(=O)(=O)C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c1C#N
InChIInChI=1S/C10H2F6N2O6S2/c11-9(12,13)25(19,20)23-7-1-2-8(6(4-18)5(7)3-17)24-26(21,22)10(14,15)16/h1-2H
InChIKeyFCAPKPPCJBYHEC-UHFFFAOYSA-N
XLogP1.89
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyanophenyl trifluoromethanesulfonate
CID 11196048
3-Cyanophenyl trifluoromethanesulfonate
CID 550179
Trifluoromethanesulfonic acid 2'-cyanobiphenyl-3-yl ester
CID 11232669
(3,4-Dicyanophenyl) trifluoromethanesulfonate
CID 19089346
Trifluoromethanesulfonic acid 2,3-dicyanophenyl ester
CID 46895327
1,4-Bis(trifluoromethylsulfonyloxy)-2-(trifluoromethyl)benzene
CID 54517232
[2-(Cyanomethyl)phenyl] trifluoromethanesulfonate
CID 57974733
[4-Cyano-3-(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 58559231
[2,3-Bis(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 85803023
3-Cyano-2,4-difluorophenyl trifluoromethanesulfonate
CID 86727059
[3,4-Dicyano-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 88163493
(2,3-Dicyano-4-decylphenyl) trifluoromethanesulfonate
CID 88163701

Frequently Asked Questions

What is the IUPAC name of [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 11281687) is [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is N#Cc1c(OS(=O)(=O)C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c1C#N.
What is the InChIKey of [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is FCAPKPPCJBYHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F6N2O6S2/c11-9(12,13)25(19,20)23-7-1-2-8(6(4-18)5(7)3-17)24-26(21,22)10(14,15)16/h1-2H.
What are the key properties of [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 424.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dicyano-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11281687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).