cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate

C9H18F3NO3S — CID 19913529

IUPACcyclohexyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[NH+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17N.CHF3O3S/c1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)
InChIKeyGXKNZYMGYVTSFY-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.51
Rot. Bonds1

About cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate

cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate (PubChem CID 19913529) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl(dimethyl)azanium;trifluoromethanesulfonate
PubChem CID19913529
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Namecyclohexyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESC[NH+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17N.CHF3O3S/c1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7)
InChIKeyGXKNZYMGYVTSFY-UHFFFAOYSA-N
XLogP0.51
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate (CID 19913529) is cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate is C[NH+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is GXKNZYMGYVTSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.CHF3O3S/c1-9(2)8-6-4-3-5-7-8;2-1(3,4)8(5,6)7/h8H,3-7H2,1-2H3;(H,5,6,7).
What are the key properties of cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate?
cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 277.31 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 19913529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).