4-chloro-2-ethenylbenzenesulfonic acid

C8H7ClO3S — CID 3020113

IUPAC4-chloro-2-ethenylbenzenesulfonic acid
SMILESC=Cc1cc(Cl)ccc1S(=O)(=O)O
InChIInChI=1S/C8H7ClO3S/c1-2-6-5-7(9)3-4-8(6)13(10,11)12/h2-5H,1H2,(H,10,11,12)
InChIKeyCBCUDTZAMIGBLK-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.23
Rot. Bonds2

About 4-chloro-2-ethenylbenzenesulfonic acid

4-chloro-2-ethenylbenzenesulfonic acid (PubChem CID 3020113) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 4-chloro-2-ethenylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-ethenylbenzenesulfonic acid
PubChem CID3020113
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name4-chloro-2-ethenylbenzenesulfonic acid
SMILESC=Cc1cc(Cl)ccc1S(=O)(=O)O
InChIInChI=1S/C8H7ClO3S/c1-2-6-5-7(9)3-4-8(6)13(10,11)12/h2-5H,1H2,(H,10,11,12)
InChIKeyCBCUDTZAMIGBLK-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-ethenylbenzenesulfonic 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 4-chloro-2-ethenylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2-ethenylbenzenesulfonic acid (CID 3020113) is 4-chloro-2-ethenylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-ethenylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2-ethenylbenzenesulfonic acid is C=Cc1cc(Cl)ccc1S(=O)(=O)O.
What is the InChIKey of 4-chloro-2-ethenylbenzenesulfonic acid?
The InChIKey is CBCUDTZAMIGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-2-6-5-7(9)3-4-8(6)13(10,11)12/h2-5H,1H2,(H,10,11,12).
What are the key properties of 4-chloro-2-ethenylbenzenesulfonic acid?
4-chloro-2-ethenylbenzenesulfonic acid has a molecular weight of 218.66 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethenylbenzenesulfonic acid is sourced from PubChem (CID 3020113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).