bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

C27H33F3N2O4S2 — CID 18689277

IUPACbis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H33N2OS.CHF3O3S/c1-26(2,3)29-22-12-18-25(19-13-22)30(23-14-8-20(9-15-23)27(4)5)24-16-10-21(11-17-24)28(6)7;2-1(3,4)8(5,6)7/h8-19H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyXJIFDLHJVCRLPU-UHFFFAOYSA-M
MW570.70 g/mol
LogP6.14
Rot. Bonds6

About bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 18689277) has the molecular formula C27H33F3N2O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID18689277
Molecular FormulaC27H33F3N2O4S2
Molecular Weight570.70 g/mol
Exact Mass570.18
IUPAC Namebis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H33N2OS.CHF3O3S/c1-26(2,3)29-22-12-18-25(19-13-22)30(23-14-8-20(9-15-23)27(4)5)24-16-10-21(11-17-24)28(6)7;2-1(3,4)8(5,6)7/h8-19H,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyXJIFDLHJVCRLPU-UHFFFAOYSA-M
XLogP6.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 18689277) is bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate is CN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is XJIFDLHJVCRLPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N2OS.CHF3O3S/c1-26(2,3)29-22-12-18-25(19-13-22)30(23-14-8-20(9-15-23)27(4)5)24-16-10-21(11-17-24)28(6)7;2-1(3,4)8(5,6)7/h8-19H,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?
bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 570.70 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18689277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).