1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid

C8H12O5S — CID 156540414

IUPAC1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
SMILESC=CCOC(=O)C(CC=C)S(=O)(=O)O
InChIInChI=1S/C8H12O5S/c1-3-5-7(14(10,11)12)8(9)13-6-4-2/h3-4,7H,1-2,5-6H2,(H,10,11,12)
InChIKeyRYKHRTANDBNCFK-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.55
Rot. Bonds6

About 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid

1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid (PubChem CID 156540414) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
PubChem CID156540414
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
SMILESC=CCOC(=O)C(CC=C)S(=O)(=O)O
InChIInChI=1S/C8H12O5S/c1-3-5-7(14(10,11)12)8(9)13-6-4-2/h3-4,7H,1-2,5-6H2,(H,10,11,12)
InChIKeyRYKHRTANDBNCFK-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
CID 173370072
magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
CID 87989144
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
Sodium allyl dodecyl sulfosuccinate
CID 87080076
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
prop-2-enyl 2-aminopropanoate
CID 91515395
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
bis(prop-2-enyl) carbonate;ethene
CID 87465968
1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride
CID 126616062
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747

Frequently Asked Questions

What is the IUPAC name of 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid?
The IUPAC name of 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid (CID 156540414) is 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid.
What is the SMILES notation for 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid?
The canonical SMILES for 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid is C=CCOC(=O)C(CC=C)S(=O)(=O)O.
What is the InChIKey of 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid?
The InChIKey is RYKHRTANDBNCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-3-5-7(14(10,11)12)8(9)13-6-4-2/h3-4,7H,1-2,5-6H2,(H,10,11,12).
What are the key properties of 1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid?
1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid has a molecular weight of 220.25 g/mol, XLogP of 0.55, 6 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-4-ene-2-sulfonic acid is sourced from PubChem (CID 156540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).