5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

C9H7F3O2S — CID 141470851

IUPAC5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESC#CC1(S(=O)(=O)C(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H7F3O2S/c1-2-8(6-4-3-5-7-8)15(13,14)9(10,11)12/h1,3-6H,7H2
InChIKeyKGFASGUAPVWCLN-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.81
Rot. Bonds1

About 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (PubChem CID 141470851) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
PubChem CID141470851
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESC#CC1(S(=O)(=O)C(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H7F3O2S/c1-2-8(6-4-3-5-7-8)15(13,14)9(10,11)12/h1,3-6H,7H2
InChIKeyKGFASGUAPVWCLN-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (CID 141470851) is 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is C#CC1(S(=O)(=O)C(F)(F)F)C=CC=CC1.
What is the InChIKey of 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is KGFASGUAPVWCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c1-2-8(6-4-3-5-7-8)15(13,14)9(10,11)12/h1,3-6H,7H2.
What are the key properties of 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 236.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141470851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).