bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

C82H83F4O12S5+ — CID 159194198

About bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (PubChem CID 159194198) has the molecular formula C82H83F4O12S5+ and a molecular weight of 1496.88 g/mol. Its IUPAC name is bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159194198
• Molecular Formula: C82H83F4O12S5+
• Molecular Weight: 1496.88 g/mol
• Exact Mass: 1495.44
• IUPAC Name: bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
• 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.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C30H24S2.C18H13S.2C17H24F2O6S/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h1-24H;1-13H;2*7-8,20H,9H2,1-6H3,(H,22,23,24)/q+2;+1;;/p-2
• InChIKey: KOLNBJVTZYXNLB-UHFFFAOYSA-L
• XLogP: 20.17
• TPSA: 207.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.88
LogP ≤ 5	20.17
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-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?

The IUPAC name of bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (CID 159194198) is bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.

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

The canonical SMILES for bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium 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.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.

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

The InChIKey is KOLNBJVTZYXNLB-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24S2.C18H13S.2C17H24F2O6S/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h1-24H;1-13H;2*7-8,20H,9H2,1-6H3,(H,22,23,24)/q+2;+1;;/p-2.

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

bis(2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-1,1-difluoroethanesulfonate);(4-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium has a molecular weight of 1496.88 g/mol, XLogP of 20.17, 15 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-diphenylsulfoniophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159194198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).