bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate

C18H21F3O3S2 — CID 10862397

IUPACbis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate
SMILESCc1ccc(C)c([S+](C)c2cc(C)ccc2C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21S.CHF3O3S/c1-12-6-8-14(3)16(10-12)18(5)17-11-13(2)7-9-15(17)4;2-1(3,4)8(5,6)7/h6-11H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyNYNKDNAYXLVTPE-UHFFFAOYSA-M
MW406.49 g/mol
LogP4.64
Rot. Bonds2

About bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate

bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate (PubChem CID 10862397) has the molecular formula C18H21F3O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate
PubChem CID10862397
Molecular FormulaC18H21F3O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Namebis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate
SMILESCc1ccc(C)c([S+](C)c2cc(C)ccc2C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21S.CHF3O3S/c1-12-6-8-14(3)16(10-12)18(5)17-11-13(2)7-9-15(17)4;2-1(3,4)8(5,6)7/h6-11H,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyNYNKDNAYXLVTPE-UHFFFAOYSA-M
XLogP4.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.64
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 bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate (CID 10862397) is bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate is Cc1ccc(C)c([S+](C)c2cc(C)ccc2C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate?
The InChIKey is NYNKDNAYXLVTPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21S.CHF3O3S/c1-12-6-8-14(3)16(10-12)18(5)17-11-13(2)7-9-15(17)4;2-1(3,4)8(5,6)7/h6-11H,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate?
bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate has a molecular weight of 406.49 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dimethylphenyl)-methylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 10862397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).