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

C7H5ClO3S — CID 54179452

IUPAC4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C7H5ClO3S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-3H,4H2
InChIKeyPATULTXBGPQXAI-UHFFFAOYSA-N
MW204.63 g/mol
LogP0.69
Rot. Bonds1

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

4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 54179452) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID54179452
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C7H5ClO3S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-3H,4H2
InChIKeyPATULTXBGPQXAI-UHFFFAOYSA-N
XLogP0.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 50.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride (CID 54179452) is 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is O=C(Cl)C1=CCC(=S(=O)=O)C=C1.
What is the InChIKey of 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is PATULTXBGPQXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-3H,4H2.
What are the key properties of 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride?
4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 204.63 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonylcyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 54179452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).