iodo trifluoromethanesulfonate;bis(pyridine)

C11H10F3IN2O3S — CID 134991134

IUPACiodo trifluoromethanesulfonate;bis(pyridine)
SMILESO=S(=O)(OI)C(F)(F)F.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.CF3IO3S/c2*1-2-4-6-5-3-1;2-1(3,4)9(6,7)8-5/h2*1-5H;
InChIKeyVDPAVAFMJOFQRD-UHFFFAOYSA-N
MW434.18 g/mol
LogP3.37
Rot. Bonds1

About iodo trifluoromethanesulfonate;bis(pyridine)

iodo trifluoromethanesulfonate;bis(pyridine) (PubChem CID 134991134) has the molecular formula C11H10F3IN2O3S and a molecular weight of 434.18 g/mol. Its IUPAC name is iodo trifluoromethanesulfonate;bis(pyridine).

Molecular Properties

Compound Nameiodo trifluoromethanesulfonate;bis(pyridine)
PubChem CID134991134
Molecular FormulaC11H10F3IN2O3S
Molecular Weight434.18 g/mol
Exact Mass433.94
IUPAC Nameiodo trifluoromethanesulfonate;bis(pyridine)
SMILESO=S(=O)(OI)C(F)(F)F.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.CF3IO3S/c2*1-2-4-6-5-3-1;2-1(3,4)9(6,7)8-5/h2*1-5H;
InChIKeyVDPAVAFMJOFQRD-UHFFFAOYSA-N
XLogP3.37
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze iodo trifluoromethanesulfonate;bis(pyridine) 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

Dipyridinium dichromate
CID 159879
1,2-Di(2-pyridyl)ethylene
CID 5374802
3-(1-Pyridinio)-1-propanesulfonate
CID 84929
1-Butylpyridinium triflate
CID 2734248
1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
Pyridinium, 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-, trifluoromethanesulfonate
CID 212833
3-(Piperidin-1-ylsulphonyl)pyridine
CID 3623948
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Ethyl-3-methylpyridinium perfluorobutanesulfonate
CID 87508944
Sulfur trioxide-pyridine
CID 168533
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
1-Butyl-4-methylpyridinium trifluoromethanesulfonate
CID 60196392

Frequently Asked Questions

What is the IUPAC name of iodo trifluoromethanesulfonate;bis(pyridine)?
The IUPAC name of iodo trifluoromethanesulfonate;bis(pyridine) (CID 134991134) is iodo trifluoromethanesulfonate;bis(pyridine).
What is the SMILES notation for iodo trifluoromethanesulfonate;bis(pyridine)?
The canonical SMILES for iodo trifluoromethanesulfonate;bis(pyridine) is O=S(=O)(OI)C(F)(F)F.c1ccncc1.c1ccncc1.
What is the InChIKey of iodo trifluoromethanesulfonate;bis(pyridine)?
The InChIKey is VDPAVAFMJOFQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N.CF3IO3S/c2*1-2-4-6-5-3-1;2-1(3,4)9(6,7)8-5/h2*1-5H;.
What are the key properties of iodo trifluoromethanesulfonate;bis(pyridine)?
iodo trifluoromethanesulfonate;bis(pyridine) has a molecular weight of 434.18 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo trifluoromethanesulfonate;bis(pyridine) is sourced from PubChem (CID 134991134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).