1-acetyloxyethanesulfonate

C4H7O5S- — CID 90849474

IUPAC1-acetyloxyethanesulfonate
SMILESCC(=O)OC(C)S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-3(5)9-4(2)10(6,7)8/h4H,1-2H3,(H,6,7,8)/p-1
InChIKeyUWNNUTOTSQDEMX-UHFFFAOYSA-M
MW167.16 g/mol
LogP-0.56
Rot. Bonds2

About 1-acetyloxyethanesulfonate

1-acetyloxyethanesulfonate (PubChem CID 90849474) has the molecular formula C4H7O5S- and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-acetyloxyethanesulfonate.

Molecular Properties

Compound Name1-acetyloxyethanesulfonate
PubChem CID90849474
Molecular FormulaC4H7O5S-
Molecular Weight167.16 g/mol
Exact Mass167.00
IUPAC Name1-acetyloxyethanesulfonate
SMILESCC(=O)OC(C)S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-3(5)9-4(2)10(6,7)8/h4H,1-2H3,(H,6,7,8)/p-1
InChIKeyUWNNUTOTSQDEMX-UHFFFAOYSA-M
XLogP-0.56
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-tridecanoyloxyethanesulfonate
CID 159250596
bis(tetramethylphosphanium);sulfate
CID 87132356
propan-2-yl acetate;hydrochloride
CID 87336432
(2S)-2-acetyloxypropanoate
CID 40784882
1-propanoyloxyethanesulfonic acid
CID 173197571
1-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 174546702
[(2R)-but-3-en-2-yl] acetate
CID 11378468
disodium;methyl acetate;sulfate
CID 158946588
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
1-carbamoyloxyethanesulfonic acid
CID 174745548
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555
(2S)-2-acetyloxypropanoic acid
CID 6326324

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethanesulfonate?
The IUPAC name of 1-acetyloxyethanesulfonate (CID 90849474) is 1-acetyloxyethanesulfonate.
What is the SMILES notation for 1-acetyloxyethanesulfonate?
The canonical SMILES for 1-acetyloxyethanesulfonate is CC(=O)OC(C)S(=O)(=O)[O-].
What is the InChIKey of 1-acetyloxyethanesulfonate?
The InChIKey is UWNNUTOTSQDEMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O5S/c1-3(5)9-4(2)10(6,7)8/h4H,1-2H3,(H,6,7,8)/p-1.
What are the key properties of 1-acetyloxyethanesulfonate?
1-acetyloxyethanesulfonate has a molecular weight of 167.16 g/mol, XLogP of -0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethanesulfonate is sourced from PubChem (CID 90849474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).