6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride

C6H5Cl2FO2S — CID 87548713

IUPAC6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1C=CC=CC1(F)Cl
InChIInChI=1S/C6H5Cl2FO2S/c7-6(9)4-2-1-3-5(6)12(8,10)11/h1-5H
InChIKeyNGPRAXPYFHIJTC-UHFFFAOYSA-N
MW231.08 g/mol
LogP1.95
Rot. Bonds1

About 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride

6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 87548713) has the molecular formula C6H5Cl2FO2S and a molecular weight of 231.08 g/mol. Its IUPAC name is 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID87548713
Molecular FormulaC6H5Cl2FO2S
Molecular Weight231.08 g/mol
Exact Mass229.94
IUPAC Name6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1C=CC=CC1(F)Cl
InChIInChI=1S/C6H5Cl2FO2S/c7-6(9)4-2-1-3-5(6)12(8,10)11/h1-5H
InChIKeyNGPRAXPYFHIJTC-UHFFFAOYSA-N
XLogP1.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 51.95
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 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride (CID 87548713) is 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1C=CC=CC1(F)Cl.
What is the InChIKey of 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is NGPRAXPYFHIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2FO2S/c7-6(9)4-2-1-3-5(6)12(8,10)11/h1-5H.
What are the key properties of 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride?
6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 231.08 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-fluorocyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 87548713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).