propanoyloxymethanesulfonic acid

C4H8O5S — CID 151221600

IUPACpropanoyloxymethanesulfonic acid
SMILESCCC(=O)OCS(=O)(=O)O
InChIInChI=1S/C4H8O5S/c1-2-4(5)9-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyNMKFXICXQDZNTG-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.22
Rot. Bonds3

About propanoyloxymethanesulfonic acid

propanoyloxymethanesulfonic acid (PubChem CID 151221600) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is propanoyloxymethanesulfonic acid.

Molecular Properties

Compound Namepropanoyloxymethanesulfonic acid
PubChem CID151221600
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Namepropanoyloxymethanesulfonic acid
SMILESCCC(=O)OCS(=O)(=O)O
InChIInChI=1S/C4H8O5S/c1-2-4(5)9-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyNMKFXICXQDZNTG-UHFFFAOYSA-N
XLogP-0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.22
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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Frequently Asked Questions

What is the IUPAC name of propanoyloxymethanesulfonic acid?
The IUPAC name of propanoyloxymethanesulfonic acid (CID 151221600) is propanoyloxymethanesulfonic acid.
What is the SMILES notation for propanoyloxymethanesulfonic acid?
The canonical SMILES for propanoyloxymethanesulfonic acid is CCC(=O)OCS(=O)(=O)O.
What is the InChIKey of propanoyloxymethanesulfonic acid?
The InChIKey is NMKFXICXQDZNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-2-4(5)9-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8).
What are the key properties of propanoyloxymethanesulfonic acid?
propanoyloxymethanesulfonic acid has a molecular weight of 168.17 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethanesulfonic acid is sourced from PubChem (CID 151221600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).