5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride

C6H5Cl3O2S — CID 87299685

IUPAC5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=CC(Cl)(Cl)C1
InChIInChI=1S/C6H5Cl3O2S/c7-6(8)3-1-2-5(4-6)12(9,10)11/h1-3H,4H2
InChIKeyMHIJWYNLXIPTFB-UHFFFAOYSA-N
MW247.53 g/mol
LogP2.57
Rot. Bonds1

About 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride

5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride (PubChem CID 87299685) has the molecular formula C6H5Cl3O2S and a molecular weight of 247.53 g/mol. Its IUPAC name is 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride
PubChem CID87299685
Molecular FormulaC6H5Cl3O2S
Molecular Weight247.53 g/mol
Exact Mass245.91
IUPAC Name5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=CC(Cl)(Cl)C1
InChIInChI=1S/C6H5Cl3O2S/c7-6(8)3-1-2-5(4-6)12(9,10)11/h1-3H,4H2
InChIKeyMHIJWYNLXIPTFB-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.53
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride?
The IUPAC name of 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride (CID 87299685) is 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride.
What is the SMILES notation for 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride?
The canonical SMILES for 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CC=CC(Cl)(Cl)C1.
What is the InChIKey of 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride?
The InChIKey is MHIJWYNLXIPTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3O2S/c7-6(8)3-1-2-5(4-6)12(9,10)11/h1-3H,4H2.
What are the key properties of 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride?
5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride has a molecular weight of 247.53 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichlorocyclohexa-1,3-diene-1-sulfonyl chloride is sourced from PubChem (CID 87299685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).