bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

C28H35F3N2O4S2 — CID 18945725

IUPACbis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC(C)(C)C)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C26H33N2OS.C2H3F3O3S/c1-26(2,3)29-22-9-8-10-25(19-22)30(23-15-11-20(12-16-23)27(4)5)24-17-13-21(14-18-24)28(6)7;3-2(4,5)1-9(6,7)8/h8-19H,1-7H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyKSKVSMOVXVGMBC-UHFFFAOYSA-M
MW584.73 g/mol
LogP6.19
Rot. Bonds7

About bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate

bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945725) has the molecular formula C28H35F3N2O4S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
PubChem CID18945725
Molecular FormulaC28H35F3N2O4S2
Molecular Weight584.73 g/mol
Exact Mass584.20
IUPAC Namebis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC(C)(C)C)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C26H33N2OS.C2H3F3O3S/c1-26(2,3)29-22-9-8-10-25(19-22)30(23-15-11-20(12-16-23)27(4)5)24-17-13-21(14-18-24)28(6)7;3-2(4,5)1-9(6,7)8/h8-19H,1-7H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyKSKVSMOVXVGMBC-UHFFFAOYSA-M
XLogP6.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (CID 18945725) is bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is CN(C)c1ccc([S+](c2ccc(N(C)C)cc2)c2cccc(OC(C)(C)C)c2)cc1.O=S(=O)([O-])CC(F)(F)F.
What is the InChIKey of bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The InChIKey is KSKVSMOVXVGMBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N2OS.C2H3F3O3S/c1-26(2,3)29-22-9-8-10-25(19-22)30(23-15-11-20(12-16-23)27(4)5)24-17-13-21(14-18-24)28(6)7;3-2(4,5)1-9(6,7)8/h8-19H,1-7H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 584.73 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethylamino)phenyl]-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).