cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H20F9NO3S — CID 21079918

IUPACcyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[N+](C)(C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C4HF9O3S/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9H,4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyIRQRUSBZWJOHON-UHFFFAOYSA-M
MW441.36 g/mol
LogP3.98
Rot. Bonds4

About cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21079918) has the molecular formula C13H20F9NO3S and a molecular weight of 441.36 g/mol. Its IUPAC name is cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21079918
Molecular FormulaC13H20F9NO3S
Molecular Weight441.36 g/mol
Exact Mass441.10
IUPAC Namecyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[N+](C)(C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C4HF9O3S/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9H,4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyIRQRUSBZWJOHON-UHFFFAOYSA-M
XLogP3.98
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21079918) is cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C[N+](C)(C)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IRQRUSBZWJOHON-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C4HF9O3S/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9H,4-8H2,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 441.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21079918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).