(2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite

C5H4O7S — CID 173118073

IUPAC(2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite
SMILESO=C1C(=O)C(O)C(OS(=O)O)C1=O
InChIInChI=1S/C5H4O7S/c6-1-2(7)4(9)5(3(1)8)12-13(10)11/h3,5,8H,(H,10,11)
InChIKeyKACRVYQRMAUVRR-UHFFFAOYSA-N
MW208.15 g/mol
LogP-2.41
Rot. Bonds2

About (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite

(2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite (PubChem CID 173118073) has the molecular formula C5H4O7S and a molecular weight of 208.15 g/mol. Its IUPAC name is (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite
PubChem CID173118073
Molecular FormulaC5H4O7S
Molecular Weight208.15 g/mol
Exact Mass207.97
IUPAC Name(2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite
SMILESO=C1C(=O)C(O)C(OS(=O)O)C1=O
InChIInChI=1S/C5H4O7S/c6-1-2(7)4(9)5(3(1)8)12-13(10)11/h3,5,8H,(H,10,11)
InChIKeyKACRVYQRMAUVRR-UHFFFAOYSA-N
XLogP-2.41
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite?
The IUPAC name of (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite (CID 173118073) is (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite.
What is the SMILES notation for (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite?
The canonical SMILES for (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite is O=C1C(=O)C(O)C(OS(=O)O)C1=O.
What is the InChIKey of (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite?
The InChIKey is KACRVYQRMAUVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O7S/c6-1-2(7)4(9)5(3(1)8)12-13(10)11/h3,5,8H,(H,10,11).
What are the key properties of (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite?
(2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite has a molecular weight of 208.15 g/mol, XLogP of -2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,4,5-trioxocyclopentyl) hydrogen sulfite is sourced from PubChem (CID 173118073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).