(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate

C10H11F3O3SSi — CID 122376066

IUPAC(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc#ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h6-7H,1-3H3
InChIKeyFGIHUNTULSDILH-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.06
Rot. Bonds3

About (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate

(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate (PubChem CID 122376066) has the molecular formula C10H11F3O3SSi and a molecular weight of 296.34 g/mol. Its IUPAC name is (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
PubChem CID122376066
Molecular FormulaC10H11F3O3SSi
Molecular Weight296.34 g/mol
Exact Mass296.02
IUPAC Name(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc#ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h6-7H,1-3H3
InChIKeyFGIHUNTULSDILH-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate 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

(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 172787680
phenyl-[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl]iodanium
CID 177401315
(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122231823
[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid
CID 135029430
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate (CID 122376066) is (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate is C[Si](C)(C)c1cc#ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate?
The InChIKey is FGIHUNTULSDILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h6-7H,1-3H3.
What are the key properties of (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate?
(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate has a molecular weight of 296.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 122376066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).