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

C6H6Cl2O2S — CID 87345965

IUPAC1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(Cl)C=CC=CC1
InChIInChI=1S/C6H6Cl2O2S/c7-6(11(8,9)10)4-2-1-3-5-6/h1-4H,5H2
InChIKeyJWLJJBNRIFSLSC-UHFFFAOYSA-N
MW213.09 g/mol
LogP2.01
Rot. Bonds1

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

1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 87345965) has the molecular formula C6H6Cl2O2S and a molecular weight of 213.09 g/mol. Its IUPAC name is 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID87345965
Molecular FormulaC6H6Cl2O2S
Molecular Weight213.09 g/mol
Exact Mass211.95
IUPAC Name1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1(Cl)C=CC=CC1
InChIInChI=1S/C6H6Cl2O2S/c7-6(11(8,9)10)4-2-1-3-5-6/h1-4H,5H2
InChIKeyJWLJJBNRIFSLSC-UHFFFAOYSA-N
XLogP2.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 52.01
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-chlorocyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride (CID 87345965) is 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1(Cl)C=CC=CC1.
What is the InChIKey of 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is JWLJJBNRIFSLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2S/c7-6(11(8,9)10)4-2-1-3-5-6/h1-4H,5H2.
What are the key properties of 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride?
1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 213.09 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorocyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 87345965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).