1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene

C10H7F3O3S — CID 12890659

IUPAC1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene
SMILESCOc1ccc(C#CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O3S/c1-16-9-4-2-8(3-5-9)6-7-17(14,15)10(11,12)13/h2-5H,1H3
InChIKeyWWEXIQODOKVYPN-UHFFFAOYSA-N
MW264.22 g/mol
LogP1.94
Rot. Bonds1

About 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene

1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene (PubChem CID 12890659) has the molecular formula C10H7F3O3S and a molecular weight of 264.22 g/mol. Its IUPAC name is 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene
PubChem CID12890659
Molecular FormulaC10H7F3O3S
Molecular Weight264.22 g/mol
Exact Mass264.01
IUPAC Name1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene
SMILESCOc1ccc(C#CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O3S/c1-16-9-4-2-8(3-5-9)6-7-17(14,15)10(11,12)13/h2-5H,1H3
InChIKeyWWEXIQODOKVYPN-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(4-chlorophenyl)sulfonylethynyl]-4-methoxybenzene
CID 168868127
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90553121
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
ethane;4-methoxy-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 144895796
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 132570179
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene?
The IUPAC name of 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene (CID 12890659) is 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene.
What is the SMILES notation for 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene?
The canonical SMILES for 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene is COc1ccc(C#CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene?
The InChIKey is WWEXIQODOKVYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3S/c1-16-9-4-2-8(3-5-9)6-7-17(14,15)10(11,12)13/h2-5H,1H3.
What are the key properties of 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene?
1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene has a molecular weight of 264.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-(trifluoromethylsulfonyl)ethynyl]benzene is sourced from PubChem (CID 12890659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).