4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

C7H2Cl3FO3S — CID 88724365

IUPAC4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC(F)=C(Cl)C(=S(=O)=O)C1Cl
InChIInChI=1S/C7H2Cl3FO3S/c8-4-2(7(10)12)1-3(11)5(9)6(4)15(13)14/h1,4H
InChIKeyXDTKQZPBUOAIDW-UHFFFAOYSA-N
MW291.51 g/mol
LogP1.77
Rot. Bonds1

About 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride

4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 88724365) has the molecular formula C7H2Cl3FO3S and a molecular weight of 291.51 g/mol. Its IUPAC name is 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID88724365
Molecular FormulaC7H2Cl3FO3S
Molecular Weight291.51 g/mol
Exact Mass289.88
IUPAC Name4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC(F)=C(Cl)C(=S(=O)=O)C1Cl
InChIInChI=1S/C7H2Cl3FO3S/c8-4-2(7(10)12)1-3(11)5(9)6(4)15(13)14/h1,4H
InChIKeyXDTKQZPBUOAIDW-UHFFFAOYSA-N
XLogP1.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.51
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride (CID 88724365) is 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is O=C(Cl)C1=CC(F)=C(Cl)C(=S(=O)=O)C1Cl.
What is the InChIKey of 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is XDTKQZPBUOAIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl3FO3S/c8-4-2(7(10)12)1-3(11)5(9)6(4)15(13)14/h1,4H.
What are the key properties of 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride?
4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 291.51 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-fluoro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 88724365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).