azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate

C8H17F3NO8S2- — CID 90737691

IUPACazanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate
SMILESCC(CCS(=O)(=O)[O-])(COCC(F)(F)F)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C8H15F3O8S2.H3N/c1-7(2-3-20(12,13)14,5-19-21(15,16)17)4-18-6-8(9,10)11;/h2-6H2,1H3,(H,12,13,14)(H,15,16,17);1H3/p-1
InChIKeyDQBIMEBYPYKVAA-UHFFFAOYSA-M
MW376.35 g/mol
LogP0.36
Rot. Bonds9

About azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate

azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate (PubChem CID 90737691) has the molecular formula C8H17F3NO8S2- and a molecular weight of 376.35 g/mol. Its IUPAC name is azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate
PubChem CID90737691
Molecular FormulaC8H17F3NO8S2-
Molecular Weight376.35 g/mol
Exact Mass376.04
IUPAC Nameazanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate
SMILESCC(CCS(=O)(=O)[O-])(COCC(F)(F)F)COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C8H15F3O8S2.H3N/c1-7(2-3-20(12,13)14,5-19-21(15,16)17)4-18-6-8(9,10)11;/h2-6H2,1H3,(H,12,13,14)(H,15,16,17);1H3/p-1
InChIKeyDQBIMEBYPYKVAA-UHFFFAOYSA-M
XLogP0.36
TPSA169.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate?
The IUPAC name of azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate (CID 90737691) is azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate.
What is the SMILES notation for azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate?
The canonical SMILES for azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate is CC(CCS(=O)(=O)[O-])(COCC(F)(F)F)COS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate?
The InChIKey is DQBIMEBYPYKVAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15F3O8S2.H3N/c1-7(2-3-20(12,13)14,5-19-21(15,16)17)4-18-6-8(9,10)11;/h2-6H2,1H3,(H,12,13,14)(H,15,16,17);1H3/p-1.
What are the key properties of azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate?
azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate has a molecular weight of 376.35 g/mol, XLogP of 0.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-methyl-3-(sulfonatooxymethyl)-4-(2,2,2-trifluoroethoxy)butane-1-sulfonate is sourced from PubChem (CID 90737691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).