trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium

C25H30F3N3O3S2 — CID 21458925

IUPACtrifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H30N3S.CHF3O3S/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyABNYRRHOWBYMCJ-UHFFFAOYSA-M
MW541.66 g/mol
LogP5.03
Rot. Bonds6

About trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium

trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium (PubChem CID 21458925) has the molecular formula C25H30F3N3O3S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium
PubChem CID21458925
Molecular FormulaC25H30F3N3O3S2
Molecular Weight541.66 g/mol
Exact Mass541.17
IUPAC Nametrifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H30N3S.CHF3O3S/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyABNYRRHOWBYMCJ-UHFFFAOYSA-M
XLogP5.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium (CID 21458925) is trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium is CN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The InChIKey is ABNYRRHOWBYMCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N3S.CHF3O3S/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium has a molecular weight of 541.66 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium is sourced from PubChem (CID 21458925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).