bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

C32H33F5N2O4S2 — CID 18945738

About bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 18945738) has the molecular formula C32H33F5N2O4S2 and a molecular weight of 668.75 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 18945738
• Molecular Formula: C32H33F5N2O4S2
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.18
• IUPAC Name: bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: CN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C26H33N2OS.C6HF5O3S/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;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h8-19H,1-7H3;(H,12,13,14)/q+1;/p-1
• InChIKey: LXWREHGUWJWHPC-UHFFFAOYSA-M
• XLogP: 7.38
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (CID 18945738) is bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is CN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is LXWREHGUWJWHPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N2OS.C6HF5O3S/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;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h8-19H,1-7H3;(H,12,13,14)/q+1;/p-1.

What are the key properties of bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?

bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 668.75 g/mol, XLogP of 7.38, 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]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 18945738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).