bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate

C3H8BiF9O13S3 — CID 135085502

IUPACbis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate
SMILESO.O.O.O.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/3CHF3O3S.Bi.4H2O/c3*2-1(3,4)8(5,6)7;;;;;/h3*(H,5,6,7);;4*1H2/q;;;+3;;;;/p-3
InChIKeyGMGDVZJUWNIVLS-UHFFFAOYSA-K
MW728.25 g/mol
LogP-2.73
Rot. Bonds6

About bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate

bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate (PubChem CID 135085502) has the molecular formula C3H8BiF9O13S3 and a molecular weight of 728.25 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate
PubChem CID135085502
Molecular FormulaC3H8BiF9O13S3
Molecular Weight728.25 g/mol
Exact Mass727.88
IUPAC Namebis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate
SMILESO.O.O.O.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/3CHF3O3S.Bi.4H2O/c3*2-1(3,4)8(5,6)7;;;;;/h3*(H,5,6,7);;4*1H2/q;;;+3;;;;/p-3
InChIKeyGMGDVZJUWNIVLS-UHFFFAOYSA-K
XLogP-2.73
TPSA256.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.25
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate
CID 16688576
oxo-bis(trifluoromethylsulfonylperoxy)phosphanium
CID 87515389
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
methoxy trifluoromethanesulfonate
CID 87224753
dimethylgallanyl trifluoromethanesulfonate
CID 139745593
propan-2-yl trifluoromethanesulfonate
CID 10877967
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(Trifluoromethanesulfonyloxy)dimethylsilane
CID 11828587
(methyldisulfanyl)methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 23649989
1-fluoroethenyl trifluoromethanesulfonate
CID 87156219

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate?
The IUPAC name of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate (CID 135085502) is bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate.
What is the SMILES notation for bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate?
The canonical SMILES for bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate is O.O.O.O.O=S(=O)(O[Bi](OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate?
The InChIKey is GMGDVZJUWNIVLS-UHFFFAOYSA-K. The full InChI is InChI=1S/3CHF3O3S.Bi.4H2O/c3*2-1(3,4)8(5,6)7;;;;;/h3*(H,5,6,7);;4*1H2/q;;;+3;;;;/p-3.
What are the key properties of bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate?
bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate has a molecular weight of 728.25 g/mol, XLogP of -2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate is sourced from PubChem (CID 135085502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).