2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride

C7H3Cl3O3S — CID 141295454

IUPAC2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(Cl)C(Cl)C(=S(=O)=O)C=C1
InChIInChI=1S/C7H3Cl3O3S/c8-5-3(7(10)11)1-2-4(6(5)9)14(12)13/h1-2,6H
InChIKeyJJPKCQGJNNDARP-UHFFFAOYSA-N
MW273.52 g/mol
LogP1.47
Rot. Bonds1

About 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride

2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 141295454) has the molecular formula C7H3Cl3O3S and a molecular weight of 273.52 g/mol. Its IUPAC name is 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID141295454
Molecular FormulaC7H3Cl3O3S
Molecular Weight273.52 g/mol
Exact Mass271.89
IUPAC Name2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=C(Cl)C(Cl)C(=S(=O)=O)C=C1
InChIInChI=1S/C7H3Cl3O3S/c8-5-3(7(10)11)1-2-4(6(5)9)14(12)13/h1-2,6H
InChIKeyJJPKCQGJNNDARP-UHFFFAOYSA-N
XLogP1.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl 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 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (CID 141295454) is 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is O=C(Cl)C1=C(Cl)C(Cl)C(=S(=O)=O)C=C1.
What is the InChIKey of 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is JJPKCQGJNNDARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3O3S/c8-5-3(7(10)11)1-2-4(6(5)9)14(12)13/h1-2,6H.
What are the key properties of 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 273.52 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 141295454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).