bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

C28H35F3N2O5S2 — CID 18945785

IUPACbis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCCOC(C)Oc1cccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C26H33N2O2S.C2H3F3O3S/c1-7-29-20(2)30-23-9-8-10-26(19-23)31(24-15-11-21(12-16-24)27(3)4)25-17-13-22(14-18-25)28(5)6;3-2(4,5)1-9(6,7)8/h8-20H,7H2,1-6H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyUMFBWMUHLSRVKK-UHFFFAOYSA-M
MW600.72 g/mol
LogP5.77
Rot. Bonds10

About bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945785) has the molecular formula C28H35F3N2O5S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
PubChem CID18945785
Molecular FormulaC28H35F3N2O5S2
Molecular Weight600.72 g/mol
Exact Mass600.19
IUPAC Namebis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCCOC(C)Oc1cccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C26H33N2O2S.C2H3F3O3S/c1-7-29-20(2)30-23-9-8-10-26(19-23)31(24-15-11-21(12-16-24)27(3)4)25-17-13-22(14-18-25)28(5)6;3-2(4,5)1-9(6,7)8/h8-20H,7H2,1-6H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyUMFBWMUHLSRVKK-UHFFFAOYSA-M
XLogP5.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.77
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': 'het-C-het_not_in_ring', '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-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (CID 18945785) is bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is CCOC(C)Oc1cccc([S+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1.O=S(=O)([O-])CC(F)(F)F.
What is the InChIKey of bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The InChIKey is UMFBWMUHLSRVKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N2O2S.C2H3F3O3S/c1-7-29-20(2)30-23-9-8-10-26(19-23)31(24-15-11-21(12-16-24)27(3)4)25-17-13-22(14-18-25)28(5)6;3-2(4,5)1-9(6,7)8/h8-20H,7H2,1-6H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
bis[4-(dimethylamino)phenyl]-[3-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 600.72 g/mol, XLogP of 5.77, 10 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-(1-ethoxyethoxy)phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).