2-(benzenesulfonyl)-4-ethenoxybutanoic acid

C12H14O5S — CID 59550034

IUPAC2-(benzenesulfonyl)-4-ethenoxybutanoic acid
SMILESC=COCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-2-17-9-8-11(12(13)14)18(15,16)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,13,14)
InChIKeyAWBHZBPQJQKGLZ-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.46
Rot. Bonds7

About 2-(benzenesulfonyl)-4-ethenoxybutanoic acid

2-(benzenesulfonyl)-4-ethenoxybutanoic acid (PubChem CID 59550034) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-ethenoxybutanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-ethenoxybutanoic acid
PubChem CID59550034
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name2-(benzenesulfonyl)-4-ethenoxybutanoic acid
SMILESC=COCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O5S/c1-2-17-9-8-11(12(13)14)18(15,16)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,13,14)
InChIKeyAWBHZBPQJQKGLZ-UHFFFAOYSA-N
XLogP1.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.46
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'}

Analyze 2-(benzenesulfonyl)-4-ethenoxybutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-ethenoxybutanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-4-ethenoxybutanoic acid (CID 59550034) is 2-(benzenesulfonyl)-4-ethenoxybutanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-4-ethenoxybutanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-4-ethenoxybutanoic acid is C=COCCC(C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-ethenoxybutanoic acid?
The InChIKey is AWBHZBPQJQKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-2-17-9-8-11(12(13)14)18(15,16)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,13,14).
What are the key properties of 2-(benzenesulfonyl)-4-ethenoxybutanoic acid?
2-(benzenesulfonyl)-4-ethenoxybutanoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-ethenoxybutanoic acid is sourced from PubChem (CID 59550034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).