1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid

C4H6O11S2 — CID 175450587

IUPAC1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
SMILESO=C(OC(=O)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O
InChIInChI=1S/C4H6O11S2/c5-1(3(7)16(9,10)11)15-2(6)4(8)17(12,13)14/h3-4,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyGMENTOLHWZVCKE-UHFFFAOYSA-N
MW294.22 g/mol
LogP-3.53
Rot. Bonds4

About 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid

1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid (PubChem CID 175450587) has the molecular formula C4H6O11S2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
PubChem CID175450587
Molecular FormulaC4H6O11S2
Molecular Weight294.22 g/mol
Exact Mass293.94
IUPAC Name1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
SMILESO=C(OC(=O)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O
InChIInChI=1S/C4H6O11S2/c5-1(3(7)16(9,10)11)15-2(6)4(8)17(12,13)14/h3-4,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyGMENTOLHWZVCKE-UHFFFAOYSA-N
XLogP-3.53
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 5-3.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-2-methoxy-2-oxoethanesulfonic acid;sulfane
CID 174399118
2-amino-1-hydroxy-2-oxoethanesulfonic acid
CID 57315808
2-(2-aminoethoxy)-1-hydroxy-2-oxoethanesulfonic acid
CID 174521915
2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
CID 151419203
strontium;hydride;2-hydroxy-2-sulfoacetic acid
CID 174524960
calcium;hydride;2-hydroxy-2-sulfoacetic acid
CID 174453364
1-carbamoyloxyethanesulfonic acid
CID 174745548
(2-hydroxy-2-selanylacetyl) 2-hydroxy-2-selanylacetate
CID 175128658
1-hydroxy-2-oxo-2-pentoxyethanesulfonic acid;pent-2-ene
CID 174451226
1-aminooxy-2-methylpropane-1-sulfonic acid
CID 141379362
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
CID 154630188
2-fluoropropanoyl 2-fluoropropanoate
CID 57174610

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid (CID 175450587) is 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid is O=C(OC(=O)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid?
The InChIKey is GMENTOLHWZVCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O11S2/c5-1(3(7)16(9,10)11)15-2(6)4(8)17(12,13)14/h3-4,7-8H,(H,9,10,11)(H,12,13,14).
What are the key properties of 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid?
1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid has a molecular weight of 294.22 g/mol, XLogP of -3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 175450587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).