sodium 2-hydroxypropan-2-yl sulfate

C3H7NaO5S — CID 131635008

IUPACsodium 2-hydroxypropan-2-yl sulfate
SMILESCC(C)(O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O5S.Na/c1-3(2,4)8-9(5,6)7;/h4H,1-2H3,(H,5,6,7);/q;+1/p-1
InChIKeySDUIIRKPTNAXJI-UHFFFAOYSA-M
MW178.14 g/mol
LogP-3.80
Rot. Bonds2

About sodium 2-hydroxypropan-2-yl sulfate

sodium 2-hydroxypropan-2-yl sulfate (PubChem CID 131635008) has the molecular formula C3H7NaO5S and a molecular weight of 178.14 g/mol. Its IUPAC name is sodium 2-hydroxypropan-2-yl sulfate.

Molecular Properties

Compound Namesodium 2-hydroxypropan-2-yl sulfate
PubChem CID131635008
Molecular FormulaC3H7NaO5S
Molecular Weight178.14 g/mol
Exact Mass177.99
IUPAC Namesodium 2-hydroxypropan-2-yl sulfate
SMILESCC(C)(O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O5S.Na/c1-3(2,4)8-9(5,6)7;/h4H,1-2H3,(H,5,6,7);/q;+1/p-1
InChIKeySDUIIRKPTNAXJI-UHFFFAOYSA-M
XLogP-3.80
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-3.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium 2-hydroxypropan-2-yl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
sodium 2-hydroxy-3-methoxybutane-2-sulfonate
CID 103574242
sodium 3-methyloxirane-2-sulfonate
CID 88774048
disodium;2-(2-sulfonatopropan-2-yldisulfanyl)propane-2-sulfonate
CID 141236785
disodium;sulfonatooxy sulfate;sulfurous acid
CID 22019774
sodium 2-hydroxy-4-methoxybutane-2-sulfonate
CID 103573923
potassium;sodium;permanganic acid;sulfonatooxy sulfate
CID 175104604
trihydroxymethanesulfonate
CID 58933212
disodium;methanol;sulfate;dihydrate
CID 157446886
sodium 1,1-dibromoethanesulfonate
CID 23713258
tert-butylazanium;hydrogen sulfate
CID 24996679
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxypropan-2-yl sulfate?
The IUPAC name of sodium 2-hydroxypropan-2-yl sulfate (CID 131635008) is sodium 2-hydroxypropan-2-yl sulfate.
What is the SMILES notation for sodium 2-hydroxypropan-2-yl sulfate?
The canonical SMILES for sodium 2-hydroxypropan-2-yl sulfate is CC(C)(O)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxypropan-2-yl sulfate?
The InChIKey is SDUIIRKPTNAXJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O5S.Na/c1-3(2,4)8-9(5,6)7;/h4H,1-2H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-hydroxypropan-2-yl sulfate?
sodium 2-hydroxypropan-2-yl sulfate has a molecular weight of 178.14 g/mol, XLogP of -3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxypropan-2-yl sulfate is sourced from PubChem (CID 131635008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).