2,3-dichloro-4-ethenylbenzenesulfonic acid

C8H6Cl2O3S — CID 20549537

IUPAC2,3-dichloro-4-ethenylbenzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl2O3S/c1-2-5-3-4-6(14(11,12)13)8(10)7(5)9/h2-4H,1H2,(H,11,12,13)
InChIKeyNBEYIKKYHSLNNT-UHFFFAOYSA-N
MW253.11 g/mol
LogP2.88
Rot. Bonds2

About 2,3-dichloro-4-ethenylbenzenesulfonic acid

2,3-dichloro-4-ethenylbenzenesulfonic acid (PubChem CID 20549537) has the molecular formula C8H6Cl2O3S and a molecular weight of 253.11 g/mol. Its IUPAC name is 2,3-dichloro-4-ethenylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3-dichloro-4-ethenylbenzenesulfonic acid
PubChem CID20549537
Molecular FormulaC8H6Cl2O3S
Molecular Weight253.11 g/mol
Exact Mass251.94
IUPAC Name2,3-dichloro-4-ethenylbenzenesulfonic acid
SMILESC=Cc1ccc(S(=O)(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl2O3S/c1-2-5-3-4-6(14(11,12)13)8(10)7(5)9/h2-4H,1H2,(H,11,12,13)
InChIKeyNBEYIKKYHSLNNT-UHFFFAOYSA-N
XLogP2.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-ethenylbenzenesulfonic acid?
The IUPAC name of 2,3-dichloro-4-ethenylbenzenesulfonic acid (CID 20549537) is 2,3-dichloro-4-ethenylbenzenesulfonic acid.
What is the SMILES notation for 2,3-dichloro-4-ethenylbenzenesulfonic acid?
The canonical SMILES for 2,3-dichloro-4-ethenylbenzenesulfonic acid is C=Cc1ccc(S(=O)(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-ethenylbenzenesulfonic acid?
The InChIKey is NBEYIKKYHSLNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3S/c1-2-5-3-4-6(14(11,12)13)8(10)7(5)9/h2-4H,1H2,(H,11,12,13).
What are the key properties of 2,3-dichloro-4-ethenylbenzenesulfonic acid?
2,3-dichloro-4-ethenylbenzenesulfonic acid has a molecular weight of 253.11 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-ethenylbenzenesulfonic acid is sourced from PubChem (CID 20549537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).