2-hydroxypropan-2-yl hydrogen sulfate

C3H8O5S — CID 57168677

IUPAC2-hydroxypropan-2-yl hydrogen sulfate
SMILESCC(C)(O)OS(=O)(=O)O
InChIInChI=1S/C3H8O5S/c1-3(2,4)8-9(5,6)7/h4H,1-2H3,(H,5,6,7)
InChIKeyORPZGUTUWBZILV-UHFFFAOYSA-N
MW156.16 g/mol
LogP-0.47
Rot. Bonds2

About 2-hydroxypropan-2-yl hydrogen sulfate

2-hydroxypropan-2-yl hydrogen sulfate (PubChem CID 57168677) has the molecular formula C3H8O5S and a molecular weight of 156.16 g/mol. Its IUPAC name is 2-hydroxypropan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name2-hydroxypropan-2-yl hydrogen sulfate
PubChem CID57168677
Molecular FormulaC3H8O5S
Molecular Weight156.16 g/mol
Exact Mass156.01
IUPAC Name2-hydroxypropan-2-yl hydrogen sulfate
SMILESCC(C)(O)OS(=O)(=O)O
InChIInChI=1S/C3H8O5S/c1-3(2,4)8-9(5,6)7/h4H,1-2H3,(H,5,6,7)
InChIKeyORPZGUTUWBZILV-UHFFFAOYSA-N
XLogP-0.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
CID 75593299
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
sodium 2-hydroxypropan-2-yl sulfate
CID 131635008
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
CID 118489560
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
CID 87625622
2-tert-butylperoxypropan-2-yl hydrogen sulfate
CID 175210305
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
2-methylpropane-2-sulfonic acid;hydrofluoride
CID 87671931
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
3-aminopentan-3-yl hydrogen sulfate
CID 88690327

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropan-2-yl hydrogen sulfate?
The IUPAC name of 2-hydroxypropan-2-yl hydrogen sulfate (CID 57168677) is 2-hydroxypropan-2-yl hydrogen sulfate.
What is the SMILES notation for 2-hydroxypropan-2-yl hydrogen sulfate?
The canonical SMILES for 2-hydroxypropan-2-yl hydrogen sulfate is CC(C)(O)OS(=O)(=O)O.
What is the InChIKey of 2-hydroxypropan-2-yl hydrogen sulfate?
The InChIKey is ORPZGUTUWBZILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S/c1-3(2,4)8-9(5,6)7/h4H,1-2H3,(H,5,6,7).
What are the key properties of 2-hydroxypropan-2-yl hydrogen sulfate?
2-hydroxypropan-2-yl hydrogen sulfate has a molecular weight of 156.16 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropan-2-yl hydrogen sulfate is sourced from PubChem (CID 57168677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).