1-ethynyl-4-(trifluoromethylsulfonyl)benzene

C9H5F3O2S — CID 91621575

IUPAC1-ethynyl-4-(trifluoromethylsulfonyl)benzene
SMILESC#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H5F3O2S/c1-2-7-3-5-8(6-4-7)15(13,14)9(10,11)12/h1,3-6H
InChIKeyFTDVIMBNJGVAHI-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.96
Rot. Bonds1

About 1-ethynyl-4-(trifluoromethylsulfonyl)benzene

1-ethynyl-4-(trifluoromethylsulfonyl)benzene (PubChem CID 91621575) has the molecular formula C9H5F3O2S and a molecular weight of 234.20 g/mol. Its IUPAC name is 1-ethynyl-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-(trifluoromethylsulfonyl)benzene
PubChem CID91621575
Molecular FormulaC9H5F3O2S
Molecular Weight234.20 g/mol
Exact Mass234.00
IUPAC Name1-ethynyl-4-(trifluoromethylsulfonyl)benzene
SMILESC#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H5F3O2S/c1-2-7-3-5-8(6-4-7)15(13,14)9(10,11)12/h1,3-6H
InChIKeyFTDVIMBNJGVAHI-UHFFFAOYSA-N
XLogP1.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethynyl-4-(trifluoromethylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-ethynyl-4-(trifluoromethylsulfonyl)benzene (CID 91621575) is 1-ethynyl-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-ethynyl-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-ethynyl-4-(trifluoromethylsulfonyl)benzene is C#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-ethynyl-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is FTDVIMBNJGVAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O2S/c1-2-7-3-5-8(6-4-7)15(13,14)9(10,11)12/h1,3-6H.
What are the key properties of 1-ethynyl-4-(trifluoromethylsulfonyl)benzene?
1-ethynyl-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 234.20 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 91621575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).