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

C28H33F3N2O5S2 — CID 18945775

IUPACbis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC3CCCO3)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C26H31N2O2S.C2H3F3O3S/c1-27(2)20-10-14-23(15-11-20)31(24-16-12-21(13-17-24)28(3)4)25-8-5-7-22(19-25)30-26-9-6-18-29-26;3-2(4,5)1-9(6,7)8/h5,7-8,10-17,19,26H,6,9,18H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyQZUGEHQTCSBLST-UHFFFAOYSA-M
MW598.71 g/mol
LogP5.52
Rot. Bonds8

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

bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945775) has the molecular formula C28H33F3N2O5S2 and a molecular weight of 598.71 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
PubChem CID18945775
Molecular FormulaC28H33F3N2O5S2
Molecular Weight598.71 g/mol
Exact Mass598.18
IUPAC Namebis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC3CCCO3)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C26H31N2O2S.C2H3F3O3S/c1-27(2)20-10-14-23(15-11-20)31(24-16-12-21(13-17-24)28(3)4)25-8-5-7-22(19-25)30-26-9-6-18-29-26;3-2(4,5)1-9(6,7)8/h5,7-8,10-17,19,26H,6,9,18H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyQZUGEHQTCSBLST-UHFFFAOYSA-M
XLogP5.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.52
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-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (CID 18945775) is bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is CN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC3CCCO3)c2)cc1.O=S(=O)([O-])CC(F)(F)F.
What is the InChIKey of bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The InChIKey is QZUGEHQTCSBLST-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N2O2S.C2H3F3O3S/c1-27(2)20-10-14-23(15-11-20)31(24-16-12-21(13-17-24)28(3)4)25-8-5-7-22(19-25)30-26-9-6-18-29-26;3-2(4,5)1-9(6,7)8/h5,7-8,10-17,19,26H,6,9,18H2,1-4H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
bis[4-(dimethylamino)phenyl]-[3-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 598.71 g/mol, XLogP of 5.52, 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-(oxolan-2-yloxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).