but-1-ene-1-sulfonic acid

C4H8O3S — CID 54426367

IUPACbut-1-ene-1-sulfonic acid
SMILESCCC=CS(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)
InChIKeyWEJCHLMBZNBDKM-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.80
Rot. Bonds2

About but-1-ene-1-sulfonic acid

but-1-ene-1-sulfonic acid (PubChem CID 54426367) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is but-1-ene-1-sulfonic acid.

Molecular Properties

Compound Namebut-1-ene-1-sulfonic acid
PubChem CID54426367
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Namebut-1-ene-1-sulfonic acid
SMILESCCC=CS(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)
InChIKeyWEJCHLMBZNBDKM-UHFFFAOYSA-N
XLogP0.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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)-1-butenesulfenate
CID 87828817
Propylensulfonsaure
CID 12508396
(E)-but-2-ene-1-sulfonic acid
CID 12712111
Propanensulfonic acid
CID 54231337
Isoprenesulfonic acid
CID 11008069
Hex-5-ene-1-sulfonic acid
CID 21496846
1-Heptenesulfonic acid
CID 54140515
1-Hexenesulphonic acid
CID 54389059
Pentaene-4-sulfonic acid
CID 88512370
CID 177745659
CID 177745659
But-3-ene-1-sulfonic acid
CID 20236112
Sodium but-1-ene-1-sulfonate
CID 74083128

Frequently Asked Questions

What is the IUPAC name of but-1-ene-1-sulfonic acid?
The IUPAC name of but-1-ene-1-sulfonic acid (CID 54426367) is but-1-ene-1-sulfonic acid.
What is the SMILES notation for but-1-ene-1-sulfonic acid?
The canonical SMILES for but-1-ene-1-sulfonic acid is CCC=CS(=O)(=O)O.
What is the InChIKey of but-1-ene-1-sulfonic acid?
The InChIKey is WEJCHLMBZNBDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-2-3-4-8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7).
What are the key properties of but-1-ene-1-sulfonic acid?
but-1-ene-1-sulfonic acid has a molecular weight of 136.17 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene-1-sulfonic acid is sourced from PubChem (CID 54426367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).