tert-butylazanium;hydrogen sulfate;hydrate

C4H15NO5S — CID 139938311

IUPACtert-butylazanium;hydrogen sulfate;hydrate
SMILESCC(C)(C)[NH3+].O.O=S(=O)([O-])O
InChIInChI=1S/C4H11N.H2O4S.H2O/c1-4(2,3)5;1-5(2,3)4;/h5H2,1-3H3;(H2,1,2,3,4);1H2
InChIKeyOPSAQRIFXGQYAB-UHFFFAOYSA-N
MW189.23 g/mol
LogP-1.79
Rot. Bonds

About tert-butylazanium;hydrogen sulfate;hydrate

tert-butylazanium;hydrogen sulfate;hydrate (PubChem CID 139938311) has the molecular formula C4H15NO5S and a molecular weight of 189.23 g/mol. Its IUPAC name is tert-butylazanium;hydrogen sulfate;hydrate.

Molecular Properties

Compound Nametert-butylazanium;hydrogen sulfate;hydrate
PubChem CID139938311
Molecular FormulaC4H15NO5S
Molecular Weight189.23 g/mol
Exact Mass189.07
IUPAC Nametert-butylazanium;hydrogen sulfate;hydrate
SMILESCC(C)(C)[NH3+].O.O=S(=O)([O-])O
InChIInChI=1S/C4H11N.H2O4S.H2O/c1-4(2,3)5;1-5(2,3)4;/h5H2,1-3H3;(H2,1,2,3,4);1H2
InChIKeyOPSAQRIFXGQYAB-UHFFFAOYSA-N
XLogP-1.79
TPSA136.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 tert-butylazanium;hydrogen sulfate;hydrate?
The IUPAC name of tert-butylazanium;hydrogen sulfate;hydrate (CID 139938311) is tert-butylazanium;hydrogen sulfate;hydrate.
What is the SMILES notation for tert-butylazanium;hydrogen sulfate;hydrate?
The canonical SMILES for tert-butylazanium;hydrogen sulfate;hydrate is CC(C)(C)[NH3+].O.O=S(=O)([O-])O.
What is the InChIKey of tert-butylazanium;hydrogen sulfate;hydrate?
The InChIKey is OPSAQRIFXGQYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.H2O4S.H2O/c1-4(2,3)5;1-5(2,3)4;/h5H2,1-3H3;(H2,1,2,3,4);1H2.
What are the key properties of tert-butylazanium;hydrogen sulfate;hydrate?
tert-butylazanium;hydrogen sulfate;hydrate has a molecular weight of 189.23 g/mol, XLogP of -1.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanium;hydrogen sulfate;hydrate is sourced from PubChem (CID 139938311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).