1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride

C6H5Cl3O2S — CID 88793971

IUPAC1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C6H5Cl3O2S/c7-5-1-3-6(8,4-2-5)12(9,10)11/h1-3H,4H2
InChIKeyGMYZCRFORAQCER-UHFFFAOYSA-N
MW247.53 g/mol
LogP2.57
Rot. Bonds1

About 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride

1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 88793971) has the molecular formula C6H5Cl3O2S and a molecular weight of 247.53 g/mol. Its IUPAC name is 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID88793971
Molecular FormulaC6H5Cl3O2S
Molecular Weight247.53 g/mol
Exact Mass245.91
IUPAC Name1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(Cl)C=CC(Cl)=CC1
InChIInChI=1S/C6H5Cl3O2S/c7-5-1-3-6(8,4-2-5)12(9,10)11/h1-3H,4H2
InChIKeyGMYZCRFORAQCER-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 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride (CID 88793971) is 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1(Cl)C=CC(Cl)=CC1.
What is the InChIKey of 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is GMYZCRFORAQCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3O2S/c7-5-1-3-6(8,4-2-5)12(9,10)11/h1-3H,4H2.
What are the key properties of 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride?
1,4-dichlorocyclohexa-2,4-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 1,4-dichlorocyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 88793971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).