1-hydroxy-1-oxopropane-2-sulfonate

C3H5O5S- — CID 4566596

IUPAC1-hydroxy-1-oxopropane-2-sulfonate
SMILESCC(C(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-1
InChIKeyWBGKAOURNYRYBT-UHFFFAOYSA-M
MW153.13 g/mol
LogP-1.00
Rot. Bonds2

About 1-hydroxy-1-oxopropane-2-sulfonate

1-hydroxy-1-oxopropane-2-sulfonate (PubChem CID 4566596) has the molecular formula C3H5O5S- and a molecular weight of 153.13 g/mol. Its IUPAC name is 1-hydroxy-1-oxopropane-2-sulfonate.

Molecular Properties

Compound Name1-hydroxy-1-oxopropane-2-sulfonate
PubChem CID4566596
Molecular FormulaC3H5O5S-
Molecular Weight153.13 g/mol
Exact Mass152.99
IUPAC Name1-hydroxy-1-oxopropane-2-sulfonate
SMILESCC(C(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-1
InChIKeyWBGKAOURNYRYBT-UHFFFAOYSA-M
XLogP-1.00
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-oxopropane-2-sulfonate?
The IUPAC name of 1-hydroxy-1-oxopropane-2-sulfonate (CID 4566596) is 1-hydroxy-1-oxopropane-2-sulfonate.
What is the SMILES notation for 1-hydroxy-1-oxopropane-2-sulfonate?
The canonical SMILES for 1-hydroxy-1-oxopropane-2-sulfonate is CC(C(=O)O)S(=O)(=O)[O-].
What is the InChIKey of 1-hydroxy-1-oxopropane-2-sulfonate?
The InChIKey is WBGKAOURNYRYBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-1.
What are the key properties of 1-hydroxy-1-oxopropane-2-sulfonate?
1-hydroxy-1-oxopropane-2-sulfonate has a molecular weight of 153.13 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-oxopropane-2-sulfonate is sourced from PubChem (CID 4566596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).