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

C6H4Cl2F2O2S — CID 135378869

IUPAC4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=C(F)CC(F)(Cl)C=C1
InChIInChI=1S/C6H4Cl2F2O2S/c7-6(10)2-1-5(4(9)3-6)13(8,11)12/h1-2H,3H2
InChIKeyZDAGIAOHMSXWES-UHFFFAOYSA-N
MW249.06 g/mol
LogP2.60
Rot. Bonds1

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

4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 135378869) has the molecular formula C6H4Cl2F2O2S and a molecular weight of 249.06 g/mol. Its IUPAC name is 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID135378869
Molecular FormulaC6H4Cl2F2O2S
Molecular Weight249.06 g/mol
Exact Mass247.93
IUPAC Name4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=C(F)CC(F)(Cl)C=C1
InChIInChI=1S/C6H4Cl2F2O2S/c7-6(10)2-1-5(4(9)3-6)13(8,11)12/h1-2H,3H2
InChIKeyZDAGIAOHMSXWES-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 87151120
6-Chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 87548713
2,3-Dichloro-4-fluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 90809813
2,6-Difluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 123139507
1,6-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139641079
1,4-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139643842
3,5-Difluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 146577473
1,3-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 151409203
4-Chloro-4,5-difluorocyclohexa-1,5-diene-1-sulfonamide
CID 151929637
4-Chloro-4-fluorocyclohexa-1,5-diene-1-sulfonamide
CID 151988198
6-Chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride
CID 152536184
1-Fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 153873601

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride (CID 135378869) is 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=C(F)CC(F)(Cl)C=C1.
What is the InChIKey of 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is ZDAGIAOHMSXWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2F2O2S/c7-6(10)2-1-5(4(9)3-6)13(8,11)12/h1-2H,3H2.
What are the key properties of 4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride?
4-chloro-2,4-difluorocyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 249.06 g/mol, XLogP of 2.60, 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-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 135378869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).