azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)

C13H25F6N3O6S3-2 — CID 162291399

IUPACazane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)
SMILESCCCCN1C=CN(CCS(=O)(=O)CC)C1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C11H22N2O2S.2CHF3O2S.H3N/c1-3-5-6-12-7-8-13(11-12)9-10-16(14,15)4-2;2*2-1(3,4)7(5)6;/h7-8H,3-6,9-11H2,1-2H3;2*(H,5,6);1H3/p-2
InChIKeyCTCVENBHYUWXFG-UHFFFAOYSA-L
MW529.55 g/mol
LogP2.20
Rot. Bonds7

About azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)

azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate) (PubChem CID 162291399) has the molecular formula C13H25F6N3O6S3-2 and a molecular weight of 529.55 g/mol. Its IUPAC name is azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate).

Molecular Properties

Compound Nameazane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)
PubChem CID162291399
Molecular FormulaC13H25F6N3O6S3-2
Molecular Weight529.55 g/mol
Exact Mass529.08
IUPAC Nameazane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)
SMILESCCCCN1C=CN(CCS(=O)(=O)CC)C1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C11H22N2O2S.2CHF3O2S.H3N/c1-3-5-6-12-7-8-13(11-12)9-10-16(14,15)4-2;2*2-1(3,4)7(5)6;/h7-8H,3-6,9-11H2,1-2H3;2*(H,5,6);1H3/p-2
InChIKeyCTCVENBHYUWXFG-UHFFFAOYSA-L
XLogP2.20
TPSA155.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)?
The IUPAC name of azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate) (CID 162291399) is azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate).
What is the SMILES notation for azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)?
The canonical SMILES for azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate) is CCCCN1C=CN(CCS(=O)(=O)CC)C1.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.
What is the InChIKey of azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)?
The InChIKey is CTCVENBHYUWXFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H22N2O2S.2CHF3O2S.H3N/c1-3-5-6-12-7-8-13(11-12)9-10-16(14,15)4-2;2*2-1(3,4)7(5)6;/h7-8H,3-6,9-11H2,1-2H3;2*(H,5,6);1H3/p-2.
What are the key properties of azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate)?
azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate) has a molecular weight of 529.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-butyl-3-(2-ethylsulfonylethyl)-2H-imidazole;bis(trifluoromethanesulfinate) is sourced from PubChem (CID 162291399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).