1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate

C13H21F3O3S2 — CID 18915972

IUPAC1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H21S.CHF3O3S/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12;2-1(3,4)8(5,6)7/h9-11H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXVLOQCJRQHRWPW-UHFFFAOYSA-M
MW346.44 g/mol
LogP2.88
Rot. Bonds1

About 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate

1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18915972) has the molecular formula C13H21F3O3S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate
PubChem CID18915972
Molecular FormulaC13H21F3O3S2
Molecular Weight346.44 g/mol
Exact Mass346.09
IUPAC Name1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H21S.CHF3O3S/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12;2-1(3,4)8(5,6)7/h9-11H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXVLOQCJRQHRWPW-UHFFFAOYSA-M
XLogP2.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate (CID 18915972) is 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate is C[S+](C)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is XVLOQCJRQHRWPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21S.CHF3O3S/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12;2-1(3,4)8(5,6)7/h9-11H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate?
1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 346.44 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(dimethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18915972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).