(4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)

C57H50F10IO17S4- — CID 161294047

About (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)

(4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) (PubChem CID 161294047) has the molecular formula C57H50F10IO17S4- and a molecular weight of 1452.16 g/mol. Its IUPAC name is (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate).

Molecular Properties

• Compound Name: (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)
• PubChem CID: 161294047
• Molecular Formula: C57H50F10IO17S4-
• Molecular Weight: 1452.16 g/mol
• Exact Mass: 1451.08
• IUPAC Name: (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)
• SMILES: C.C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CC(C)(C)c1ccc([IH+])cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H13S.2C10H6F4O5S.C10H14I.C8H10F2O7S.CH4/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;/h1-13H;2*1H2,2H3,(H,16,17,18);4-7,11H,1-3H3;1,3-4H2,2H3,(H,13,14,15);1H4/q+1;;;+1;;/p-3
• InChIKey: VGSXAKHMDDRWDI-UHFFFAOYSA-K
• XLogP: 8.85
• TPSA: 276.80 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.16
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?

The IUPAC name of (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) (CID 161294047) is (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate).

What is the SMILES notation for (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?

The canonical SMILES for (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) is C.C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CC(C)(C)c1ccc([IH+])cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?

The InChIKey is VGSXAKHMDDRWDI-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H13S.2C10H6F4O5S.C10H14I.C8H10F2O7S.CH4/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;/h1-13H;2*1H2,2H3,(H,16,17,18);4-7,11H,1-3H3;1,3-4H2,2H3,(H,13,14,15);1H4/q+1;;;+1;;/p-3.

What are the key properties of (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate)?

(4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) has a molecular weight of 1452.16 g/mol, XLogP of 8.85, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)iodanium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;methane;5-phenyldibenzothiophen-5-ium;bis(2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate) is sourced from PubChem (CID 161294047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).