bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium

C71H78F4O12S4 — CID 162159194

About bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium

bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 162159194) has the molecular formula C71H78F4O12S4 and a molecular weight of 1327.65 g/mol. Its IUPAC name is bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

• Compound Name: bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
• PubChem CID: 162159194
• Molecular Formula: C71H78F4O12S4
• Molecular Weight: 1327.65 g/mol
• Exact Mass: 1326.43
• IUPAC Name: bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
• SMILES: CC(C)(C)c1cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17S.C18H15S.2C17H24F2O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(2,3)11-7-10(8-12(13(11)20)16(4,5)6)14(21)25-9-17(18,19)26(22,23)24/h2-15H,1H3;1-15H;2*7-8,20H,9H2,1-6H3,(H,22,23,24)/q2*+1;;/p-2
• InChIKey: ZMFYOZXZXZSTAU-UHFFFAOYSA-L
• XLogP: 16.44
• TPSA: 207.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.65
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?

The IUPAC name of bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (CID 162159194) is bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium.

What is the SMILES notation for bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?

The canonical SMILES for bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is CC(C)(C)c1cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?

The InChIKey is ZMFYOZXZXZSTAU-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H17S.C18H15S.2C17H24F2O6S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-15(2,3)11-7-10(8-12(13(11)20)16(4,5)6)14(21)25-9-17(18,19)26(22,23)24/h2-15H,1H3;1-15H;2*7-8,20H,9H2,1-6H3,(H,22,23,24)/q2*+1;;/p-2.

What are the key properties of bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?

bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1327.65 g/mol, XLogP of 16.44, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 162159194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).