2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride

C8H3Cl3O4S — CID 156697911

IUPAC2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride
SMILESO=C(Cl)C1=CC(=S(=O)=O)CC(C(=O)Cl)=C1Cl
InChIInChI=1S/C8H3Cl3O4S/c9-6-4(7(10)12)1-3(16(14)15)2-5(6)8(11)13/h1H,2H2
InChIKeyBQJGAQOTRJUOPU-UHFFFAOYSA-N
MW301.53 g/mol
LogP1.39
Rot. Bonds2

About 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride

2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride (PubChem CID 156697911) has the molecular formula C8H3Cl3O4S and a molecular weight of 301.53 g/mol. Its IUPAC name is 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride
PubChem CID156697911
Molecular FormulaC8H3Cl3O4S
Molecular Weight301.53 g/mol
Exact Mass299.88
IUPAC Name2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride
SMILESO=C(Cl)C1=CC(=S(=O)=O)CC(C(=O)Cl)=C1Cl
InChIInChI=1S/C8H3Cl3O4S/c9-6-4(7(10)12)1-3(16(14)15)2-5(6)8(11)13/h1H,2H2
InChIKeyBQJGAQOTRJUOPU-UHFFFAOYSA-N
XLogP1.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.53
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride 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-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
The IUPAC name of 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride (CID 156697911) is 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride.
What is the SMILES notation for 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
The canonical SMILES for 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride is O=C(Cl)C1=CC(=S(=O)=O)CC(C(=O)Cl)=C1Cl.
What is the InChIKey of 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
The InChIKey is BQJGAQOTRJUOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3O4S/c9-6-4(7(10)12)1-3(16(14)15)2-5(6)8(11)13/h1H,2H2.
What are the key properties of 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride has a molecular weight of 301.53 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride is sourced from PubChem (CID 156697911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).