1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid

C8H12O5S — CID 175274282

IUPAC1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid
SMILESC=CCOC(=O)C(=CCC)S(=O)(=O)O
InChIInChI=1S/C8H12O5S/c1-3-5-7(14(10,11)12)8(9)13-6-4-2/h4-5H,2-3,6H2,1H3,(H,10,11,12)
InChIKeyDHBRNCIUSGEIQI-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.90
Rot. Bonds5

About 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid

1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid (PubChem CID 175274282) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid
PubChem CID175274282
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid
SMILESC=CCOC(=O)C(=CCC)S(=O)(=O)O
InChIInChI=1S/C8H12O5S/c1-3-5-7(14(10,11)12)8(9)13-6-4-2/h4-5H,2-3,6H2,1H3,(H,10,11,12)
InChIKeyDHBRNCIUSGEIQI-UHFFFAOYSA-N
XLogP0.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid?
The IUPAC name of 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid (CID 175274282) is 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid.
What is the SMILES notation for 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid?
The canonical SMILES for 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid is C=CCOC(=O)C(=CCC)S(=O)(=O)O.
What is the InChIKey of 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid?
The InChIKey is DHBRNCIUSGEIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-3-5-7(14(10,11)12)8(9)13-6-4-2/h4-5H,2-3,6H2,1H3,(H,10,11,12).
What are the key properties of 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid?
1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid has a molecular weight of 220.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1-prop-2-enoxypent-2-ene-2-sulfonic acid is sourced from PubChem (CID 175274282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).