but-2-ene-2-sulfonic acid

C4H8O3S — CID 6713419

IUPACbut-2-ene-2-sulfonic acid
SMILESCC=C(C)S(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-3-4(2)8(5,6)7/h3H,1-2H3,(H,5,6,7)
InChIKeyXZSFYGAQHBNTKT-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.80
Rot. Bonds1

About but-2-ene-2-sulfonic acid

but-2-ene-2-sulfonic acid (PubChem CID 6713419) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is but-2-ene-2-sulfonic acid.

Molecular Properties

Compound Namebut-2-ene-2-sulfonic acid
PubChem CID6713419
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Namebut-2-ene-2-sulfonic acid
SMILESCC=C(C)S(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-3-4(2)8(5,6)7/h3H,1-2H3,(H,5,6,7)
InChIKeyXZSFYGAQHBNTKT-UHFFFAOYSA-N
XLogP0.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-ene-1-sulfonic acid
CID 12712111
Methyl-ethylene sulfonic acid
CID 6713384
Prop-1-ene-2-sulfonic acid
CID 157457696
Potassium but-2-ene-2-sulfonate
CID 159258239
potassium (E)-but-2-ene-2-sulfonate
CID 170848102
Pent-2-ene-3-sulfonic acid
CID 6713776
(E)-2-methylbut-2-ene-1-sulfonic acid
CID 12506720
But-1-ene-2-sulfonic acid
CID 17775558
(E)-but-2-ene-2-sulfonic acid
CID 17776567
(Z)-but-2-ene-2-sulfonic acid
CID 18644924
(3E)-penta-1,3-diene-3-sulfonic acid
CID 18761979
(2Z)-penta-2,4-diene-2-sulfonic acid
CID 18761983

Frequently Asked Questions

What is the IUPAC name of but-2-ene-2-sulfonic acid?
The IUPAC name of but-2-ene-2-sulfonic acid (CID 6713419) is but-2-ene-2-sulfonic acid.
What is the SMILES notation for but-2-ene-2-sulfonic acid?
The canonical SMILES for but-2-ene-2-sulfonic acid is CC=C(C)S(=O)(=O)O.
What is the InChIKey of but-2-ene-2-sulfonic acid?
The InChIKey is XZSFYGAQHBNTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-3-4(2)8(5,6)7/h3H,1-2H3,(H,5,6,7).
What are the key properties of but-2-ene-2-sulfonic acid?
but-2-ene-2-sulfonic acid has a molecular weight of 136.17 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene-2-sulfonic acid is sourced from PubChem (CID 6713419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).