5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride

C8H4ClF3O3S — CID 140973917

IUPAC5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=CC(=S(=O)=O)C1C(F)(F)F
InChIInChI=1S/C8H4ClF3O3S/c9-7(13)4-2-1-3-5(16(14)15)6(4)8(10,11)12/h1-3,6H
InChIKeyCGMCLOCALBLMNE-UHFFFAOYSA-N
MW272.63 g/mol
LogP1.48
Rot. Bonds1

About 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride

5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride (PubChem CID 140973917) has the molecular formula C8H4ClF3O3S and a molecular weight of 272.63 g/mol. Its IUPAC name is 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride.

Molecular Properties

Compound Name5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride
PubChem CID140973917
Molecular FormulaC8H4ClF3O3S
Molecular Weight272.63 g/mol
Exact Mass271.95
IUPAC Name5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride
SMILESO=C(Cl)C1=CC=CC(=S(=O)=O)C1C(F)(F)F
InChIInChI=1S/C8H4ClF3O3S/c9-7(13)4-2-1-3-5(16(14)15)6(4)8(10,11)12/h1-3,6H
InChIKeyCGMCLOCALBLMNE-UHFFFAOYSA-N
XLogP1.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.63
LogP ≤ 51.48
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride?
The IUPAC name of 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride (CID 140973917) is 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride.
What is the SMILES notation for 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride?
The canonical SMILES for 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride is O=C(Cl)C1=CC=CC(=S(=O)=O)C1C(F)(F)F.
What is the InChIKey of 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride?
The InChIKey is CGMCLOCALBLMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O3S/c9-7(13)4-2-1-3-5(16(14)15)6(4)8(10,11)12/h1-3,6H.
What are the key properties of 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride?
5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride has a molecular weight of 272.63 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonyl chloride is sourced from PubChem (CID 140973917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).