4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride

C6H4Cl2F2O2S — CID 135378868

IUPAC4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1C=CC(F)(Cl)C=C1F
InChIInChI=1S/C6H4Cl2F2O2S/c7-6(10)2-1-5(4(9)3-6)13(8,11)12/h1-3,5H
InChIKeyMJHXLORCVSMYAP-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.25
Rot. Bonds1

About 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride

4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride (PubChem CID 135378868) has the molecular formula C6H4Cl2F2O2S and a molecular weight of 249.07 g/mol. Its IUPAC name is 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride
PubChem CID135378868
Molecular FormulaC6H4Cl2F2O2S
Molecular Weight249.07 g/mol
Exact Mass247.93
IUPAC Name4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1C=CC(F)(Cl)C=C1F
InChIInChI=1S/C6H4Cl2F2O2S/c7-6(10)2-1-5(4(9)3-6)13(8,11)12/h1-3,5H
InChIKeyMJHXLORCVSMYAP-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride?
The IUPAC name of 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride (CID 135378868) is 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride?
The canonical SMILES for 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1C=CC(F)(Cl)C=C1F.
What is the InChIKey of 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride?
The InChIKey is MJHXLORCVSMYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2F2O2S/c7-6(10)2-1-5(4(9)3-6)13(8,11)12/h1-3,5H.
What are the key properties of 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride?
4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride has a molecular weight of 249.07 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,4-difluorocyclohexa-2,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 135378868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).