bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid

C28H34F3N2O5S2+ — CID 159030739

IUPACbis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid
SMILESCN(C)c1ccc([S+](c2ccc(OC3CCCO3)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C26H31N2O2S.C2H3F3O3S/c1-27(2)20-7-13-23(14-8-20)31(24-15-9-21(10-16-24)28(3)4)25-17-11-22(12-18-25)30-26-6-5-19-29-26;3-2(4,5)1-9(6,7)8/h7-18,26H,5-6,19H2,1-4H3;1H2,(H,6,7,8)/q+1;
InChIKeyJUVVEBZGGGHLEE-UHFFFAOYSA-N
MW599.72 g/mol
LogP5.87
Rot. Bonds8

About bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid

bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid (PubChem CID 159030739) has the molecular formula C28H34F3N2O5S2+ and a molecular weight of 599.72 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid
PubChem CID159030739
Molecular FormulaC28H34F3N2O5S2+
Molecular Weight599.72 g/mol
Exact Mass599.19
IUPAC Namebis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid
SMILESCN(C)c1ccc([S+](c2ccc(OC3CCCO3)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C26H31N2O2S.C2H3F3O3S/c1-27(2)20-7-13-23(14-8-20)31(24-15-9-21(10-16-24)28(3)4)25-17-11-22(12-18-25)30-26-6-5-19-29-26;3-2(4,5)1-9(6,7)8/h7-18,26H,5-6,19H2,1-4H3;1H2,(H,6,7,8)/q+1;
InChIKeyJUVVEBZGGGHLEE-UHFFFAOYSA-N
XLogP5.87
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 55.87
H-Bond Donors ≤ 51
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 bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid?
The IUPAC name of bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid (CID 159030739) is bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid?
The canonical SMILES for bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid is CN(C)c1ccc([S+](c2ccc(OC3CCCO3)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)(O)CC(F)(F)F.
What is the InChIKey of bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid?
The InChIKey is JUVVEBZGGGHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2O2S.C2H3F3O3S/c1-27(2)20-7-13-23(14-8-20)31(24-15-9-21(10-16-24)28(3)4)25-17-11-22(12-18-25)30-26-6-5-19-29-26;3-2(4,5)1-9(6,7)8/h7-18,26H,5-6,19H2,1-4H3;1H2,(H,6,7,8)/q+1;.
What are the key properties of bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid?
bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid has a molecular weight of 599.72 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethylamino)phenyl]-[4-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonic acid is sourced from PubChem (CID 159030739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).