5-acetyloxypent-4-ene-1-sulfonic acid

C7H12O5S — CID 57154234

IUPAC5-acetyloxypent-4-ene-1-sulfonic acid
SMILESCC(=O)OC=CCCCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-7(8)12-5-3-2-4-6-13(9,10)11/h3,5H,2,4,6H2,1H3,(H,9,10,11)
InChIKeyMAEJLDLZARKWBZ-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.73
Rot. Bonds5

About 5-acetyloxypent-4-ene-1-sulfonic acid

5-acetyloxypent-4-ene-1-sulfonic acid (PubChem CID 57154234) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 5-acetyloxypent-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name5-acetyloxypent-4-ene-1-sulfonic acid
PubChem CID57154234
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name5-acetyloxypent-4-ene-1-sulfonic acid
SMILESCC(=O)OC=CCCCS(=O)(=O)O
InChIInChI=1S/C7H12O5S/c1-7(8)12-5-3-2-4-6-13(9,10)11/h3,5H,2,4,6H2,1H3,(H,9,10,11)
InChIKeyMAEJLDLZARKWBZ-UHFFFAOYSA-N
XLogP0.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-hexadec-1-enyl] acetate
CID 5376351
nona-1,6-dienyl acetate
CID 91219371
[(1E)-octa-1,7-dienyl] acetate
CID 15724665
[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
13-methyltetradec-1-enyl acetate
CID 90427101
hexadec-4-ene-1-sulfonic acid
CID 54039350
trideca-1,4,7-trienyl acetate
CID 151112026
[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895
2-methyl-6-sulfohex-2-enoic acid
CID 53446312
octa-1,3-dienyl acetate
CID 54107935

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxypent-4-ene-1-sulfonic acid?
The IUPAC name of 5-acetyloxypent-4-ene-1-sulfonic acid (CID 57154234) is 5-acetyloxypent-4-ene-1-sulfonic acid.
What is the SMILES notation for 5-acetyloxypent-4-ene-1-sulfonic acid?
The canonical SMILES for 5-acetyloxypent-4-ene-1-sulfonic acid is CC(=O)OC=CCCCS(=O)(=O)O.
What is the InChIKey of 5-acetyloxypent-4-ene-1-sulfonic acid?
The InChIKey is MAEJLDLZARKWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-7(8)12-5-3-2-4-6-13(9,10)11/h3,5H,2,4,6H2,1H3,(H,9,10,11).
What are the key properties of 5-acetyloxypent-4-ene-1-sulfonic acid?
5-acetyloxypent-4-ene-1-sulfonic acid has a molecular weight of 208.23 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxypent-4-ene-1-sulfonic acid is sourced from PubChem (CID 57154234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).