[1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C13H22F3O3S2+ — CID 57122465

IUPAC[1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCS(C)([OH+]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F3O3S2/c1-20(2,19-21(17,18)13(14,15)16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/p+1
InChIKeyPGWSWMYNDHMQEK-UHFFFAOYSA-O
MW347.44 g/mol
LogP3.88
Rot. Bonds3

About [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 57122465) has the molecular formula C13H22F3O3S2+ and a molecular weight of 347.44 g/mol. Its IUPAC name is [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID57122465
Molecular FormulaC13H22F3O3S2+
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name[1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCS(C)([OH+]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F3O3S2/c1-20(2,19-21(17,18)13(14,15)16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/p+1
InChIKeyPGWSWMYNDHMQEK-UHFFFAOYSA-O
XLogP3.88
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 18915972
[1-Adamantyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57122466
1-Fluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584256
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584372
1-Fluoro-3-[methylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methyl]sulfonyladamantane
CID 59584373
1-Adamantylsulfonyl(fluoro)methanesulfonic acid
CID 89457921
3-(1-Adamantylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89996281
2-(1-Adamantyl)-1-fluoro-1-methylsulfonylethanesulfonic acid
CID 139293562
1-(1-Adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid
CID 139294468
1-(1-Adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
CID 139294469
1-Adamantylsulfonyl(fluoro)methanesulfonate
CID 145839371
Adamantane;difluoromethanesulfonic acid
CID 161485826

Frequently Asked Questions

What is the IUPAC name of [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 57122465) is [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is CS(C)([OH+]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is PGWSWMYNDHMQEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21F3O3S2/c1-20(2,19-21(17,18)13(14,15)16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/p+1.
What are the key properties of [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 347.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-adamantyl(dimethyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 57122465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).