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

C8H4Cl2O4S — CID 170650605

IUPAC5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride
SMILESO=C(Cl)C1=CC(=S(=O)=O)CC(C(=O)Cl)=C1
InChIInChI=1S/C8H4Cl2O4S/c9-7(11)4-1-5(8(10)12)3-6(2-4)15(13)14/h1-2H,3H2
InChIKeyLBTNMBDDDWXFJA-UHFFFAOYSA-N
MW267.09 g/mol
LogP0.83
Rot. Bonds2

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

5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride (PubChem CID 170650605) has the molecular formula C8H4Cl2O4S and a molecular weight of 267.09 g/mol. Its IUPAC name is 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride
PubChem CID170650605
Molecular FormulaC8H4Cl2O4S
Molecular Weight267.09 g/mol
Exact Mass265.92
IUPAC Name5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride
SMILESO=C(Cl)C1=CC(=S(=O)=O)CC(C(=O)Cl)=C1
InChIInChI=1S/C8H4Cl2O4S/c9-7(11)4-1-5(8(10)12)3-6(2-4)15(13)14/h1-2H,3H2
InChIKeyLBTNMBDDDWXFJA-UHFFFAOYSA-N
XLogP0.83
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 50.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
The IUPAC name of 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride (CID 170650605) is 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride is O=C(Cl)C1=CC(=S(=O)=O)CC(C(=O)Cl)=C1.
What is the InChIKey of 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
The InChIKey is LBTNMBDDDWXFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O4S/c9-7(11)4-1-5(8(10)12)3-6(2-4)15(13)14/h1-2H,3H2.
What are the key properties of 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride?
5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride has a molecular weight of 267.09 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonylcyclohexa-1,3-diene-1,3-dicarbonyl chloride is sourced from PubChem (CID 170650605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).