2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium

C26H32F3N3O3S2 — CID 21458934

IUPAC2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C24H30N3S.C2H3F3O3S/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;3-2(4,5)1-9(6,7)8/h7-18H,1-6H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyCOMNEQMKEGIXBI-UHFFFAOYSA-M
MW555.69 g/mol
LogP5.07
Rot. Bonds7

About 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium

2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium (PubChem CID 21458934) has the molecular formula C26H32F3N3O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium.

Molecular Properties

Compound Name2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium
PubChem CID21458934
Molecular FormulaC26H32F3N3O3S2
Molecular Weight555.69 g/mol
Exact Mass555.18
IUPAC Name2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C24H30N3S.C2H3F3O3S/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;3-2(4,5)1-9(6,7)8/h7-18H,1-6H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyCOMNEQMKEGIXBI-UHFFFAOYSA-M
XLogP5.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The IUPAC name of 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium (CID 21458934) is 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium.
What is the SMILES notation for 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The canonical SMILES for 2,2,2-trifluoroethanesulfonate;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-])CC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
The InChIKey is COMNEQMKEGIXBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N3S.C2H3F3O3S/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;3-2(4,5)1-9(6,7)8/h7-18H,1-6H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium?
2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium has a molecular weight of 555.69 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethanesulfonate;tris[4-(dimethylamino)phenyl]sulfanium is sourced from PubChem (CID 21458934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).