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

C30H38F3NO5S2 — CID 18945791

IUPAC[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2cccc(OC(C)(C)C)c2)c2cccc(OC(C)(C)C)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C28H36NO2S.C2H3F3O3S/c1-27(2,3)30-22-11-9-13-25(19-22)32(24-17-15-21(16-18-24)29(7)8)26-14-10-12-23(20-26)31-28(4,5)6;3-2(4,5)1-9(6,7)8/h9-20H,1-8H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyBSNABIOBMIDXLD-UHFFFAOYSA-M
MW613.76 g/mol
LogP7.30
Rot. Bonds7

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

[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945791) has the molecular formula C30H38F3NO5S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
PubChem CID18945791
Molecular FormulaC30H38F3NO5S2
Molecular Weight613.76 g/mol
Exact Mass613.21
IUPAC Name[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
SMILESCN(C)c1ccc([S+](c2cccc(OC(C)(C)C)c2)c2cccc(OC(C)(C)C)c2)cc1.O=S(=O)([O-])CC(F)(F)F
InChIInChI=1S/C28H36NO2S.C2H3F3O3S/c1-27(2,3)30-22-11-9-13-25(19-22)32(24-17-15-21(16-18-24)29(7)8)26-14-10-12-23(20-26)31-28(4,5)6;3-2(4,5)1-9(6,7)8/h9-20H,1-8H3;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyBSNABIOBMIDXLD-UHFFFAOYSA-M
XLogP7.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 57.30
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 [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate (CID 18945791) is [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is CN(C)c1ccc([S+](c2cccc(OC(C)(C)C)c2)c2cccc(OC(C)(C)C)c2)cc1.O=S(=O)([O-])CC(F)(F)F.
What is the InChIKey of [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
The InChIKey is BSNABIOBMIDXLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36NO2S.C2H3F3O3S/c1-27(2,3)30-22-11-9-13-25(19-22)32(24-17-15-21(16-18-24)29(7)8)26-14-10-12-23(20-26)31-28(4,5)6;3-2(4,5)1-9(6,7)8/h9-20H,1-8H3;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate?
[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 613.76 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).