azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate

C11H22F5NO6S2 — CID 91013718

IUPACazanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate
SMILESCC(CCS(C)(=O)=O)(CCS(=O)(=O)[O-])COCC(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C11H19F5O6S2.H3N/c1-9(3-5-23(2,17)18,4-6-24(19,20)21)7-22-8-10(12,13)11(14,15)16;/h3-8H2,1-2H3,(H,19,20,21);1H3
InChIKeyZDVBTUGFCPUNAH-UHFFFAOYSA-N
MW423.42 g/mol
LogP1.95
Rot. Bonds10

About azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate

azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate (PubChem CID 91013718) has the molecular formula C11H22F5NO6S2 and a molecular weight of 423.42 g/mol. Its IUPAC name is azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate
PubChem CID91013718
Molecular FormulaC11H22F5NO6S2
Molecular Weight423.42 g/mol
Exact Mass423.08
IUPAC Nameazanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate
SMILESCC(CCS(C)(=O)=O)(CCS(=O)(=O)[O-])COCC(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C11H19F5O6S2.H3N/c1-9(3-5-23(2,17)18,4-6-24(19,20)21)7-22-8-10(12,13)11(14,15)16;/h3-8H2,1-2H3,(H,19,20,21);1H3
InChIKeyZDVBTUGFCPUNAH-UHFFFAOYSA-N
XLogP1.95
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate?
The IUPAC name of azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate (CID 91013718) is azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate.
What is the SMILES notation for azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate?
The canonical SMILES for azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate is CC(CCS(C)(=O)=O)(CCS(=O)(=O)[O-])COCC(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate?
The InChIKey is ZDVBTUGFCPUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F5O6S2.H3N/c1-9(3-5-23(2,17)18,4-6-24(19,20)21)7-22-8-10(12,13)11(14,15)16;/h3-8H2,1-2H3,(H,19,20,21);1H3.
What are the key properties of azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate?
azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate has a molecular weight of 423.42 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-methyl-5-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxymethyl)pentane-1-sulfonate is sourced from PubChem (CID 91013718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).