dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate

C11H15F3O4S2 — CID 10616565

IUPACdimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)OCCc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15OS.CHF3O3S/c1-12(2)11-9-8-10-6-4-3-5-7-10;2-1(3,4)8(5,6)7/h3-7H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGKVYEPHPIPZSRS-UHFFFAOYSA-M
MW332.37 g/mol
LogP2.09
Rot. Bonds4

About dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate

dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate (PubChem CID 10616565) has the molecular formula C11H15F3O4S2 and a molecular weight of 332.37 g/mol. Its IUPAC name is dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate
PubChem CID10616565
Molecular FormulaC11H15F3O4S2
Molecular Weight332.37 g/mol
Exact Mass332.04
IUPAC Namedimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)OCCc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H15OS.CHF3O3S/c1-12(2)11-9-8-10-6-4-3-5-7-10;2-1(3,4)8(5,6)7/h3-7H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGKVYEPHPIPZSRS-UHFFFAOYSA-M
XLogP2.09
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate (CID 10616565) is dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate is C[S+](C)OCCc1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate?
The InChIKey is GKVYEPHPIPZSRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15OS.CHF3O3S/c1-12(2)11-9-8-10-6-4-3-5-7-10;2-1(3,4)8(5,6)7/h3-7H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate?
dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate has a molecular weight of 332.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 10616565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).