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

C10H22F3NO6S2 — CID 91496172

IUPACazanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate
SMILESCC(CCS(C)(=O)=O)(CCS(=O)(=O)[O-])COCC(F)(F)F.[NH4+]
InChIInChI=1S/C10H19F3O6S2.H3N/c1-9(3-5-20(2,14)15,4-6-21(16,17)18)7-19-8-10(11,12)13;/h3-8H2,1-2H3,(H,16,17,18);1H3
InChIKeyBZVBBTXLVVTHJV-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.32
Rot. Bonds9

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

azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate (PubChem CID 91496172) has the molecular formula C10H22F3NO6S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate
PubChem CID91496172
Molecular FormulaC10H22F3NO6S2
Molecular Weight373.42 g/mol
Exact Mass373.08
IUPAC Nameazanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate
SMILESCC(CCS(C)(=O)=O)(CCS(=O)(=O)[O-])COCC(F)(F)F.[NH4+]
InChIInChI=1S/C10H19F3O6S2.H3N/c1-9(3-5-20(2,14)15,4-6-21(16,17)18)7-19-8-10(11,12)13;/h3-8H2,1-2H3,(H,16,17,18);1H3
InChIKeyBZVBBTXLVVTHJV-UHFFFAOYSA-N
XLogP1.32
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate?
The IUPAC name of azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate (CID 91496172) is azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate.
What is the SMILES notation for azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate?
The canonical SMILES for azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate is CC(CCS(C)(=O)=O)(CCS(=O)(=O)[O-])COCC(F)(F)F.[NH4+].
What is the InChIKey of azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate?
The InChIKey is BZVBBTXLVVTHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3O6S2.H3N/c1-9(3-5-20(2,14)15,4-6-21(16,17)18)7-19-8-10(11,12)13;/h3-8H2,1-2H3,(H,16,17,18);1H3.
What are the key properties of azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate?
azanium 3-methyl-5-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate has a molecular weight of 373.42 g/mol, XLogP of 1.32, 9 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-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonate is sourced from PubChem (CID 91496172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).