tert-butylazanium;methanesulfonate

C5H15NO3S — CID 121332797

IUPACtert-butylazanium;methanesulfonate
SMILESCC(C)(C)[NH3+].CS(=O)(=O)[O-]
InChIInChI=1S/C4H11N.CH4O3S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyNSBSHBWRMHBHAA-UHFFFAOYSA-N
MW169.25 g/mol
LogP-0.81
Rot. Bonds

About tert-butylazanium;methanesulfonate

tert-butylazanium;methanesulfonate (PubChem CID 121332797) has the molecular formula C5H15NO3S and a molecular weight of 169.25 g/mol. Its IUPAC name is tert-butylazanium;methanesulfonate.

Molecular Properties

Compound Nametert-butylazanium;methanesulfonate
PubChem CID121332797
Molecular FormulaC5H15NO3S
Molecular Weight169.25 g/mol
Exact Mass169.08
IUPAC Nametert-butylazanium;methanesulfonate
SMILESCC(C)(C)[NH3+].CS(=O)(=O)[O-]
InChIInChI=1S/C4H11N.CH4O3S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyNSBSHBWRMHBHAA-UHFFFAOYSA-N
XLogP-0.81
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butylazanium;methanesulfonate?
The IUPAC name of tert-butylazanium;methanesulfonate (CID 121332797) is tert-butylazanium;methanesulfonate.
What is the SMILES notation for tert-butylazanium;methanesulfonate?
The canonical SMILES for tert-butylazanium;methanesulfonate is CC(C)(C)[NH3+].CS(=O)(=O)[O-].
What is the InChIKey of tert-butylazanium;methanesulfonate?
The InChIKey is NSBSHBWRMHBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH4O3S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of tert-butylazanium;methanesulfonate?
tert-butylazanium;methanesulfonate has a molecular weight of 169.25 g/mol, XLogP of -0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;methanesulfonate is sourced from PubChem (CID 121332797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).