1-(2-hydroxyacetyl)oxyethanesulfonic acid

C4H8O6S — CID 174546702

IUPAC1-(2-hydroxyacetyl)oxyethanesulfonic acid
SMILESCC(OC(=O)CO)S(=O)(=O)O
InChIInChI=1S/C4H8O6S/c1-3(11(7,8)9)10-4(6)2-5/h3,5H,2H2,1H3,(H,7,8,9)
InChIKeyBFCBUSDBFGUFKH-UHFFFAOYSA-N
MW184.17 g/mol
LogP-1.24
Rot. Bonds3

About 1-(2-hydroxyacetyl)oxyethanesulfonic acid

1-(2-hydroxyacetyl)oxyethanesulfonic acid (PubChem CID 174546702) has the molecular formula C4H8O6S and a molecular weight of 184.17 g/mol. Its IUPAC name is 1-(2-hydroxyacetyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1-(2-hydroxyacetyl)oxyethanesulfonic acid
PubChem CID174546702
Molecular FormulaC4H8O6S
Molecular Weight184.17 g/mol
Exact Mass184.00
IUPAC Name1-(2-hydroxyacetyl)oxyethanesulfonic acid
SMILESCC(OC(=O)CO)S(=O)(=O)O
InChIInChI=1S/C4H8O6S/c1-3(11(7,8)9)10-4(6)2-5/h3,5H,2H2,1H3,(H,7,8,9)
InChIKeyBFCBUSDBFGUFKH-UHFFFAOYSA-N
XLogP-1.24
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propanoyloxyethanesulfonic acid
CID 173197571
1-carbamoyloxyethanesulfonic acid
CID 174745548
1-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 141056906
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
1-(dimethylamino)ethyl 2-hydroxyacetate
CID 154486667
[(2R,3R)-1,3-dihydroxybutan-2-yl] 2-hydroxyacetate
CID 89488956
1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid
CID 142703089
1-(dimethylamino)propan-2-yl 2-hydroxyacetate
CID 175391300
1-(2-methoxyacetyl)oxyethyl 2-hydroxyacetate
CID 176891960
1-acetyloxyethanesulfonate
CID 90849474
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyacetyl)oxyethanesulfonic acid?
The IUPAC name of 1-(2-hydroxyacetyl)oxyethanesulfonic acid (CID 174546702) is 1-(2-hydroxyacetyl)oxyethanesulfonic acid.
What is the SMILES notation for 1-(2-hydroxyacetyl)oxyethanesulfonic acid?
The canonical SMILES for 1-(2-hydroxyacetyl)oxyethanesulfonic acid is CC(OC(=O)CO)S(=O)(=O)O.
What is the InChIKey of 1-(2-hydroxyacetyl)oxyethanesulfonic acid?
The InChIKey is BFCBUSDBFGUFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O6S/c1-3(11(7,8)9)10-4(6)2-5/h3,5H,2H2,1H3,(H,7,8,9).
What are the key properties of 1-(2-hydroxyacetyl)oxyethanesulfonic acid?
1-(2-hydroxyacetyl)oxyethanesulfonic acid has a molecular weight of 184.17 g/mol, XLogP of -1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 174546702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).