4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid

C6H10O9S — CID 21014616

IUPAC4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid
SMILESO=C(O)C1CC(O)C(OOS(=O)(=O)O)CO1
InChIInChI=1S/C6H10O9S/c7-3-1-4(6(8)9)13-2-5(3)14-15-16(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)
InChIKeyOSDOKQHDNWQFHO-UHFFFAOYSA-N
MW258.20 g/mol
LogP-1.66
Rot. Bonds4

About 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid

4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid (PubChem CID 21014616) has the molecular formula C6H10O9S and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid
PubChem CID21014616
Molecular FormulaC6H10O9S
Molecular Weight258.20 g/mol
Exact Mass258.00
IUPAC Name4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid
SMILESO=C(O)C1CC(O)C(OOS(=O)(=O)O)CO1
InChIInChI=1S/C6H10O9S/c7-3-1-4(6(8)9)13-2-5(3)14-15-16(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)
InChIKeyOSDOKQHDNWQFHO-UHFFFAOYSA-N
XLogP-1.66
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid (CID 21014616) is 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid is O=C(O)C1CC(O)C(OOS(=O)(=O)O)CO1.
What is the InChIKey of 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid?
The InChIKey is OSDOKQHDNWQFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O9S/c7-3-1-4(6(8)9)13-2-5(3)14-15-16(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12).
What are the key properties of 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid?
4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid has a molecular weight of 258.20 g/mol, XLogP of -1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-sulfoperoxyoxane-2-carboxylic acid is sourced from PubChem (CID 21014616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).