[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C29H36F3NO5S2 — CID 57061462

IUPAC[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCN(C)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H36F3NO5S2/c1-27(2,3)36-22-11-17-25(18-12-22)39(38-40(34,35)29(30,31)32,24-15-9-21(10-16-24)33(7)8)26-19-13-23(14-20-26)37-28(4,5)6/h9-20H,1-8H3
InChIKeyWTFVFVHCFDINPM-UHFFFAOYSA-N
MW599.74 g/mol
LogP8.17
Rot. Bonds8

About [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57061462) has the molecular formula C29H36F3NO5S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57061462
Molecular FormulaC29H36F3NO5S2
Molecular Weight599.74 g/mol
Exact Mass599.20
IUPAC Name[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCN(C)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H36F3NO5S2/c1-27(2,3)36-22-11-17-25(18-12-22)39(38-40(34,35)29(30,31)32,24-15-9-21(10-16-24)33(7)8)26-19-13-23(14-20-26)37-28(4,5)6/h9-20H,1-8H3
InChIKeyWTFVFVHCFDINPM-UHFFFAOYSA-N
XLogP8.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 57061462) is [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is CN(C)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is WTFVFVHCFDINPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO5S2/c1-27(2,3)36-22-11-17-25(18-12-22)39(38-40(34,35)29(30,31)32,24-15-9-21(10-16-24)33(7)8)26-19-13-23(14-20-26)37-28(4,5)6/h9-20H,1-8H3.
What are the key properties of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 599.74 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57061462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).