bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

C29H35F3N2O5S2 — CID 18945684

IUPACbis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC3CCCCO3)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C27H33N2O2S.C2H3F3O3S/c1-28(2)21-11-15-24(16-12-21)32(25-17-13-22(14-18-25)29(3)4)26-9-7-8-23(20-26)31-27-10-5-6-19-30-27;3-2(4,5)1-9(6,7)8/h7-9,11-18,20,27H,5-6,10,19H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyXIQKJCGCSPDMFK-UHFFFAOYSA-M
MW612.74 g/mol
LogP5.91
Rot. Bonds8

About bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945684) has the molecular formula C29H35F3N2O5S2 and a molecular weight of 612.74 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
PubChem CID18945684
Molecular FormulaC29H35F3N2O5S2
Molecular Weight612.74 g/mol
Exact Mass612.19
IUPAC Namebis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC3CCCCO3)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C27H33N2O2S.C2H3F3O3S/c1-28(2)21-11-15-24(16-12-21)32(25-17-13-22(14-18-25)29(3)4)26-9-7-8-23(20-26)31-27-10-5-6-19-30-27;3-2(4,5)1-9(6,7)8/h7-9,11-18,20,27H,5-6,10,19H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyXIQKJCGCSPDMFK-UHFFFAOYSA-M
XLogP5.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (CID 18945684) is bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is CN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC3CCCCO3)c2)cc1.O=S(=O)([O-])CC(F)(F)F.
What is the InChIKey of bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The InChIKey is XIQKJCGCSPDMFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N2O2S.C2H3F3O3S/c1-28(2)21-11-15-24(16-12-21)32(25-17-13-22(14-18-25)29(3)4)26-9-7-8-23(20-26)31-27-10-5-6-19-30-27;3-2(4,5)1-9(6,7)8/h7-9,11-18,20,27H,5-6,10,19H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of bis[4-(dimethylamino)phenyl]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
bis[4-(dimethylamino)phenyl]-[3-(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]-[3-(oxan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).