hydrogen sulfate;hydroxy(propan-2-yl)azanium

C3H11NO5S — CID 57351939

IUPAChydrogen sulfate;hydroxy(propan-2-yl)azanium
SMILESCC(C)[NH2+]O.O=S(=O)([O-])O
InChIInChI=1S/C3H9NO.H2O4S/c1-3(2)4-5;1-5(2,3)4/h3-5H,1-2H3;(H2,1,2,3,4)
InChIKeyHVAQWYJCJXMYSY-UHFFFAOYSA-N
MW173.19 g/mol
LogP-1.65
Rot. Bonds1

About hydrogen sulfate;hydroxy(propan-2-yl)azanium

hydrogen sulfate;hydroxy(propan-2-yl)azanium (PubChem CID 57351939) has the molecular formula C3H11NO5S and a molecular weight of 173.19 g/mol. Its IUPAC name is hydrogen sulfate;hydroxy(propan-2-yl)azanium.

Molecular Properties

Compound Namehydrogen sulfate;hydroxy(propan-2-yl)azanium
PubChem CID57351939
Molecular FormulaC3H11NO5S
Molecular Weight173.19 g/mol
Exact Mass173.04
IUPAC Namehydrogen sulfate;hydroxy(propan-2-yl)azanium
SMILESCC(C)[NH2+]O.O=S(=O)([O-])O
InChIInChI=1S/C3H9NO.H2O4S/c1-3(2)4-5;1-5(2,3)4/h3-5H,1-2H3;(H2,1,2,3,4)
InChIKeyHVAQWYJCJXMYSY-UHFFFAOYSA-N
XLogP-1.65
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 hydrogen sulfate;hydroxy(propan-2-yl)azanium?
The IUPAC name of hydrogen sulfate;hydroxy(propan-2-yl)azanium (CID 57351939) is hydrogen sulfate;hydroxy(propan-2-yl)azanium.
What is the SMILES notation for hydrogen sulfate;hydroxy(propan-2-yl)azanium?
The canonical SMILES for hydrogen sulfate;hydroxy(propan-2-yl)azanium is CC(C)[NH2+]O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;hydroxy(propan-2-yl)azanium?
The InChIKey is HVAQWYJCJXMYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO.H2O4S/c1-3(2)4-5;1-5(2,3)4/h3-5H,1-2H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;hydroxy(propan-2-yl)azanium?
hydrogen sulfate;hydroxy(propan-2-yl)azanium has a molecular weight of 173.19 g/mol, XLogP of -1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;hydroxy(propan-2-yl)azanium is sourced from PubChem (CID 57351939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).