1-propanoyloxyethanesulfonic acid

C5H10O5S — CID 173197571

IUPAC1-propanoyloxyethanesulfonic acid
SMILESCCC(=O)OC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O5S/c1-3-5(6)10-4(2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyPPQCBIXRBPLAMG-UHFFFAOYSA-N
MW182.20 g/mol
LogP0.17
Rot. Bonds3

About 1-propanoyloxyethanesulfonic acid

1-propanoyloxyethanesulfonic acid (PubChem CID 173197571) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 1-propanoyloxyethanesulfonic acid.

Molecular Properties

Compound Name1-propanoyloxyethanesulfonic acid
PubChem CID173197571
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name1-propanoyloxyethanesulfonic acid
SMILESCCC(=O)OC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O5S/c1-3-5(6)10-4(2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)
InChIKeyPPQCBIXRBPLAMG-UHFFFAOYSA-N
XLogP0.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 174546702
1-carbamoyloxyethanesulfonic acid
CID 174745548
3-propanoyloxybutan-2-yl propanoate
CID 14494224
propan-2-one;propan-2-yl propanoate
CID 161266557
1-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 141056906
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
1-acetyloxypropyl propanoate
CID 141272286
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
butan-2-yl propanoate;sulfur dioxide
CID 159892772
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
1-(3,3-difluoro-2,2-dimethylpropanoyl)oxyethanesulfonic acid
CID 142703089

Frequently Asked Questions

What is the IUPAC name of 1-propanoyloxyethanesulfonic acid?
The IUPAC name of 1-propanoyloxyethanesulfonic acid (CID 173197571) is 1-propanoyloxyethanesulfonic acid.
What is the SMILES notation for 1-propanoyloxyethanesulfonic acid?
The canonical SMILES for 1-propanoyloxyethanesulfonic acid is CCC(=O)OC(C)S(=O)(=O)O.
What is the InChIKey of 1-propanoyloxyethanesulfonic acid?
The InChIKey is PPQCBIXRBPLAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-3-5(6)10-4(2)11(7,8)9/h4H,3H2,1-2H3,(H,7,8,9).
What are the key properties of 1-propanoyloxyethanesulfonic acid?
1-propanoyloxyethanesulfonic acid has a molecular weight of 182.20 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propanoyloxyethanesulfonic acid is sourced from PubChem (CID 173197571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).