bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

C29H35F3N2O5S2 — CID 18945697

About bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945697) has the molecular formula C29H35F3N2O5S2 and a molecular weight of 612.74 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

• Compound Name: bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
• PubChem CID: 18945697
• Molecular Formula: C29H35F3N2O5S2
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.19
• IUPAC Name: bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
• SMILES: CN(C)c1ccc([S+](c2ccc(OC3CCCCO3)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])CC(F)(F)F
• InChI: InChI=1S/C27H33N2O2S.C2H3F3O3S/c1-28(2)21-8-14-24(15-9-21)32(25-16-10-22(11-17-25)29(3)4)26-18-12-23(13-19-26)31-27-7-5-6-20-30-27;3-2(4,5)1-9(6,7)8/h8-19,27H,5-7,20H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1
• InChIKey: QKXAMUCAWVBNNO-UHFFFAOYSA-M
• XLogP: 5.91
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?

The IUPAC name of bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (CID 18945697) is bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?

The canonical SMILES for bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is CN(C)c1ccc([S+](c2ccc(OC3CCCCO3)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-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?

The InChIKey is QKXAMUCAWVBNNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N2O2S.C2H3F3O3S/c1-28(2)21-8-14-24(15-9-21)32(25-16-10-22(11-17-25)29(3)4)26-18-12-23(13-19-26)31-27-7-5-6-20-30-27;3-2(4,5)1-9(6,7)8/h8-19,27H,5-7,20H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1.

What are the key properties of bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?

bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 612.74 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(dimethylamino)phenyl]-[4-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).