6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

C9H9ClO4S — CID 88657520

IUPAC6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCOC1C(C(=O)Cl)=CC=C(C)C1=S(=O)=O
InChIInChI=1S/C9H9ClO4S/c1-5-3-4-6(9(10)11)7(14-2)8(5)15(12)13/h3-4,7H,1-2H3
InChIKeyVCUCZCWMXLXOGD-UHFFFAOYSA-N
MW248.69 g/mol
LogP0.70
Rot. Bonds2

About 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 88657520) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID88657520
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCOC1C(C(=O)Cl)=CC=C(C)C1=S(=O)=O
InChIInChI=1S/C9H9ClO4S/c1-5-3-4-6(9(10)11)7(14-2)8(5)15(12)13/h3-4,7H,1-2H3
InChIKeyVCUCZCWMXLXOGD-UHFFFAOYSA-N
XLogP0.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 50.70
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 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-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

Related Compounds

2,4-Dimethoxy-5-methyl-sulphonyl-benzoyl chloride
CID 86741590
3-Chloro-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbaldehyde
CID 88248558
4-Chloro-3-ethyl-6-methoxy-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 88657962
6-Methoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 88658137

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (CID 88657520) is 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is COC1C(C(=O)Cl)=CC=C(C)C1=S(=O)=O.
What is the InChIKey of 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is VCUCZCWMXLXOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-5-3-4-6(9(10)11)7(14-2)8(5)15(12)13/h3-4,7H,1-2H3.
What are the key properties of 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 248.69 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 88657520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).