azanium propan-2-yl sulfate

C3H11NO4S — CID 87164881

IUPACazanium propan-2-yl sulfate
SMILESCC(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C3H8O4S.H3N/c1-3(2)7-8(4,5)6;/h3H,1-2H3,(H,4,5,6);1H3
InChIKeyUKFYKGNQOBKEGL-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.25
Rot. Bonds2

About azanium propan-2-yl sulfate

azanium propan-2-yl sulfate (PubChem CID 87164881) has the molecular formula C3H11NO4S and a molecular weight of 157.19 g/mol. Its IUPAC name is azanium propan-2-yl sulfate.

Molecular Properties

Compound Nameazanium propan-2-yl sulfate
PubChem CID87164881
Molecular FormulaC3H11NO4S
Molecular Weight157.19 g/mol
Exact Mass157.04
IUPAC Nameazanium propan-2-yl sulfate
SMILESCC(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C3H8O4S.H3N/c1-3(2)7-8(4,5)6;/h3H,1-2H3,(H,4,5,6);1H3
InChIKeyUKFYKGNQOBKEGL-UHFFFAOYSA-N
XLogP0.25
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl sulfate
CID 18096
azanium pentan-3-yl sulfate
CID 141001545
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
(2S)-2-sulfonatooxypropanoate
CID 25200888
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555
propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one
CID 11818577
silver;propan-2-yl trifluoromethanesulfonate;trifluoromethanesulfonate
CID 159157127
azanium dodecan-2-yl sulfate
CID 141333110
bis(tetramethylphosphanium);sulfate
CID 87132356
guanidine;propan-2-yl hydrogen sulfate
CID 175078270
potassium 1-sulfanylethanesulfonate
CID 87974378
propan-2-yl cyclopentanesulfonate
CID 22436828

Frequently Asked Questions

What is the IUPAC name of azanium propan-2-yl sulfate?
The IUPAC name of azanium propan-2-yl sulfate (CID 87164881) is azanium propan-2-yl sulfate.
What is the SMILES notation for azanium propan-2-yl sulfate?
The canonical SMILES for azanium propan-2-yl sulfate is CC(C)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium propan-2-yl sulfate?
The InChIKey is UKFYKGNQOBKEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S.H3N/c1-3(2)7-8(4,5)6;/h3H,1-2H3,(H,4,5,6);1H3.
What are the key properties of azanium propan-2-yl sulfate?
azanium propan-2-yl sulfate has a molecular weight of 157.19 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium propan-2-yl sulfate is sourced from PubChem (CID 87164881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).