(E)-but-2-ene-1-sulfonic acid

C4H8O3S — CID 12712111

IUPAC(E)-but-2-ene-1-sulfonic acid
SMILESC/C=C/CS(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-8(5,6)7/h2-3H,4H2,1H3,(H,5,6,7)/b3-2+
InChIKeyPHPRBRMJBRAPOV-NSCUHMNNSA-N
MW136.17 g/mol
LogP0.45
Rot. Bonds2

About (E)-but-2-ene-1-sulfonic acid

(E)-but-2-ene-1-sulfonic acid (PubChem CID 12712111) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is (E)-but-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-but-2-ene-1-sulfonic acid
PubChem CID12712111
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name(E)-but-2-ene-1-sulfonic acid
SMILESC/C=C/CS(=O)(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-8(5,6)7/h2-3H,4H2,1H3,(H,5,6,7)/b3-2+
InChIKeyPHPRBRMJBRAPOV-NSCUHMNNSA-N
XLogP0.45
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 ≤ 50.45
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'}

Analyze (E)-but-2-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prop-2-ene-1-sulfonic acid
CID 17238
Propylensulfonsaure
CID 12508396
Propanensulfonic acid
CID 54231337
Sodium but-2-ene-1-sulfonate
CID 74089302
1-Methanesulfonyl-trans-2-butene
CID 15270286
But-2-ene-1-sulfonyl chloride
CID 15853283
Sodium (e)-2-butenesulfonate
CID 23715062
Pentaene-4-sulfonic acid
CID 88512370
But-2-ene-2-sulfonic acid
CID 6713419
But-3-ene-1-sulfonic acid
CID 20236112
But-1-ene-1-sulfonic acid
CID 54426367
Prop-1-ene-1-sulfonic acid
CID 161665673

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene-1-sulfonic acid?
The IUPAC name of (E)-but-2-ene-1-sulfonic acid (CID 12712111) is (E)-but-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-but-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-but-2-ene-1-sulfonic acid is C/C=C/CS(=O)(=O)O.
What is the InChIKey of (E)-but-2-ene-1-sulfonic acid?
The InChIKey is PHPRBRMJBRAPOV-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H8O3S/c1-2-3-4-8(5,6)7/h2-3H,4H2,1H3,(H,5,6,7)/b3-2+.
What are the key properties of (E)-but-2-ene-1-sulfonic acid?
(E)-but-2-ene-1-sulfonic acid has a molecular weight of 136.17 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene-1-sulfonic acid is sourced from PubChem (CID 12712111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).