pent-4-ene-2-sulfonic acid

C5H10O3S — CID 88512370

IUPACpent-4-ene-2-sulfonic acid
SMILESC=CCC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-3-4-5(2)9(6,7)8/h3,5H,1,4H2,2H3,(H,6,7,8)
InChIKeyTUUIIOQRNKTIPP-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.84
Rot. Bonds3

About pent-4-ene-2-sulfonic acid

pent-4-ene-2-sulfonic acid (PubChem CID 88512370) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is pent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Namepent-4-ene-2-sulfonic acid
PubChem CID88512370
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Namepent-4-ene-2-sulfonic acid
SMILESC=CCC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-3-4-5(2)9(6,7)8/h3,5H,1,4H2,2H3,(H,6,7,8)
InChIKeyTUUIIOQRNKTIPP-UHFFFAOYSA-N
XLogP0.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-ene-2-sulfonic acid?
The IUPAC name of pent-4-ene-2-sulfonic acid (CID 88512370) is pent-4-ene-2-sulfonic acid.
What is the SMILES notation for pent-4-ene-2-sulfonic acid?
The canonical SMILES for pent-4-ene-2-sulfonic acid is C=CCC(C)S(=O)(=O)O.
What is the InChIKey of pent-4-ene-2-sulfonic acid?
The InChIKey is TUUIIOQRNKTIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-3-4-5(2)9(6,7)8/h3,5H,1,4H2,2H3,(H,6,7,8).
What are the key properties of pent-4-ene-2-sulfonic acid?
pent-4-ene-2-sulfonic acid has a molecular weight of 150.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ene-2-sulfonic acid is sourced from PubChem (CID 88512370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).