bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate

C24H30F6N2O7S4 — CID 87640634

IUPACbis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(c1ccccc1)N1CCCCC1.O=S(c1ccccc1)N1CCCCC1
InChIInChI=1S/2C11H15NOS.C2F6O5S2/c2*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2*1,3-4,7-8H,2,5-6,9-10H2;
InChIKeyIGUMWMIDNPTKDJ-UHFFFAOYSA-N
MW700.77 g/mol
LogP5.09
Rot. Bonds6

About bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate

bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 87640634) has the molecular formula C24H30F6N2O7S4 and a molecular weight of 700.77 g/mol. Its IUPAC name is bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID87640634
Molecular FormulaC24H30F6N2O7S4
Molecular Weight700.77 g/mol
Exact Mass700.08
IUPAC Namebis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(c1ccccc1)N1CCCCC1.O=S(c1ccccc1)N1CCCCC1
InChIInChI=1S/2C11H15NOS.C2F6O5S2/c2*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2*1,3-4,7-8H,2,5-6,9-10H2;
InChIKeyIGUMWMIDNPTKDJ-UHFFFAOYSA-N
XLogP5.09
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate (CID 87640634) is bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate is O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(c1ccccc1)N1CCCCC1.O=S(c1ccccc1)N1CCCCC1.
What is the InChIKey of bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is IGUMWMIDNPTKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NOS.C2F6O5S2/c2*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2*1,3-4,7-8H,2,5-6,9-10H2;.
What are the key properties of bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate?
bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 700.77 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(benzenesulfinyl)piperidine);trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 87640634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).