4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid

C12H8Cl2O5S2 — CID 59330916

IUPAC4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H8Cl2O5S2/c13-8-1-6-11(14)12(7-8)20(15,16)9-2-4-10(5-3-9)21(17,18)19/h1-7H,(H,17,18,19)
InChIKeyJNIFZMHVSPKMLE-UHFFFAOYSA-N
MW367.23 g/mol
LogP3.07
Rot. Bonds3

About 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid

4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid (PubChem CID 59330916) has the molecular formula C12H8Cl2O5S2 and a molecular weight of 367.23 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid
PubChem CID59330916
Molecular FormulaC12H8Cl2O5S2
Molecular Weight367.23 g/mol
Exact Mass365.92
IUPAC Name4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H8Cl2O5S2/c13-8-1-6-11(14)12(7-8)20(15,16)9-2-4-10(5-3-9)21(17,18)19/h1-7H,(H,17,18,19)
InChIKeyJNIFZMHVSPKMLE-UHFFFAOYSA-N
XLogP3.07
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid (CID 59330916) is 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid?
The InChIKey is JNIFZMHVSPKMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O5S2/c13-8-1-6-11(14)12(7-8)20(15,16)9-2-4-10(5-3-9)21(17,18)19/h1-7H,(H,17,18,19).
What are the key properties of 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid?
4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid has a molecular weight of 367.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfonylbenzenesulfonic acid is sourced from PubChem (CID 59330916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).