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

C13H21F9NO3S+ — CID 87670706

IUPACcyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
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;
InChIKeyIRQRUSBZWJOHON-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.33
Rot. Bonds4

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

cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 87670706) has the molecular formula C13H21F9NO3S+ and a molecular weight of 442.36 g/mol. Its IUPAC name is cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Namecyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID87670706
Molecular FormulaC13H21F9NO3S+
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Namecyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
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;
InChIKeyIRQRUSBZWJOHON-UHFFFAOYSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 87670706) is cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is IRQRUSBZWJOHON-UHFFFAOYSA-N. 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;.
What are the key properties of cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
cyclohexyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 442.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-sulfonic acid is sourced from PubChem (CID 87670706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).