4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride

C6H5ClO4S2 — CID 86744574

IUPAC4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)=C1C=CC(S(=O)(=O)Cl)=CC1
InChIInChI=1S/C6H5ClO4S2/c7-13(10,11)6-3-1-5(2-4-6)12(8)9/h1,3-4H,2H2
InChIKeyWYJHCWNKFREWBW-UHFFFAOYSA-N
MW240.69 g/mol
LogP0.45
Rot. Bonds1

About 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride

4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 86744574) has the molecular formula C6H5ClO4S2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID86744574
Molecular FormulaC6H5ClO4S2
Molecular Weight240.69 g/mol
Exact Mass239.93
IUPAC Name4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)=C1C=CC(S(=O)(=O)Cl)=CC1
InChIInChI=1S/C6H5ClO4S2/c7-13(10,11)6-3-1-5(2-4-6)12(8)9/h1,3-4H,2H2
InChIKeyWYJHCWNKFREWBW-UHFFFAOYSA-N
XLogP0.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride (CID 86744574) is 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride is O=S(=O)=C1C=CC(S(=O)(=O)Cl)=CC1.
What is the InChIKey of 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is WYJHCWNKFREWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4S2/c7-13(10,11)6-3-1-5(2-4-6)12(8)9/h1,3-4H,2H2.
What are the key properties of 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride?
4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 240.69 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonylcyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 86744574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).