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

Name: 1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₄H₆O₁₁S₂ — CID 175450587

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
PubChem CID	175450587
Molecular Formula	C₄H₆O₁₁S₂
Molecular Weight	294.22 g/mol
Exact Mass	293.94
IUPAC Name	1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
SMILES	O=C(OC(=O)C(O)S(=O)(=O)O)C(O)S(=O)(=O)O
InChI	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)
InChIKey	GMENTOLHWZVCKE-UHFFFAOYSA-N
XLogP	-3.53
TPSA	192.57 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.22
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 175450587 — identifiers, structure, computed properties (public domain)

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