4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride

C8H7ClO3S — CID 88717923

IUPAC4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride
SMILESCC1=CC(=S(=O)=O)C(C(=O)Cl)C=C1
InChIInChI=1S/C8H7ClO3S/c1-5-2-3-6(8(9)10)7(4-5)13(11)12/h2-4,6H,1H3
InChIKeyWQOXGPNYZRMMDA-UHFFFAOYSA-N
MW218.66 g/mol
LogP0.94
Rot. Bonds1

About 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride

4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 88717923) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID88717923
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride
SMILESCC1=CC(=S(=O)=O)C(C(=O)Cl)C=C1
InChIInChI=1S/C8H7ClO3S/c1-5-2-3-6(8(9)10)7(4-5)13(11)12/h2-4,6H,1H3
InChIKeyWQOXGPNYZRMMDA-UHFFFAOYSA-N
XLogP0.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 50.94
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-methyl-6-sulfonylcyclohexa-2,4-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 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride (CID 88717923) is 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride is CC1=CC(=S(=O)=O)C(C(=O)Cl)C=C1.
What is the InChIKey of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is WQOXGPNYZRMMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-5-2-3-6(8(9)10)7(4-5)13(11)12/h2-4,6H,1H3.
What are the key properties of 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride?
4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 218.66 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-sulfonylcyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 88717923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).