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

C10H11ClO5S — CID 86741590

IUPAC4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCOC1=C(C)C=C(C(=O)Cl)C(OC)C1=S(=O)=O
InChIInChI=1S/C10H11ClO5S/c1-5-4-6(10(11)12)8(16-3)9(17(13)14)7(5)15-2/h4,8H,1-3H3
InChIKeyKQDBGFSWLVUZLL-UHFFFAOYSA-N
MW278.71 g/mol
LogP0.68
Rot. Bonds3

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

4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 86741590) has the molecular formula C10H11ClO5S and a molecular weight of 278.71 g/mol. Its IUPAC name is 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID86741590
Molecular FormulaC10H11ClO5S
Molecular Weight278.71 g/mol
Exact Mass278.00
IUPAC Name4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESCOC1=C(C)C=C(C(=O)Cl)C(OC)C1=S(=O)=O
InChIInChI=1S/C10H11ClO5S/c1-5-4-6(10(11)12)8(16-3)9(17(13)14)7(5)15-2/h4,8H,1-3H3
InChIKeyKQDBGFSWLVUZLL-UHFFFAOYSA-N
XLogP0.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (CID 86741590) is 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is COC1=C(C)C=C(C(=O)Cl)C(OC)C1=S(=O)=O.
What is the InChIKey of 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is KQDBGFSWLVUZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5S/c1-5-4-6(10(11)12)8(16-3)9(17(13)14)7(5)15-2/h4,8H,1-3H3.
What are the key properties of 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 278.71 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-3-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 86741590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).