1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide

C90H82F7IO12S4 — CID 167560435

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide (PubChem CID 167560435) has the molecular formula C90H82F7IO12S4 and a molecular weight of 1743.79 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide
• PubChem CID: 167560435
• Molecular Formula: C90H82F7IO12S4
• Molecular Weight: 1743.79 g/mol
• Exact Mass: 1742.36
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide
• SMILES: CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])c1ccccc1.[O-]c1ccccc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H25O4S.2C18H15S.C12H10I.C7H8O3S.C7H6O2.C6H6O.C4HF7O2/c1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-5,12,17H,6-11H2,1-3H3;2*1-15H;1-10H;2-5H,1H3,(H,8,9,10);1-5H,(H,8,9);1-5,7H;(H,12,13)/q4*+1;;;;/p-4
• InChIKey: PNVVBCYOETZQNA-UHFFFAOYSA-J
• XLogP: 14.36
• TPSA: 205.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.79
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide (CID 167560435) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide is CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])c1ccccc1.[O-]c1ccccc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide?

The InChIKey is PNVVBCYOETZQNA-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H25O4S.2C18H15S.C12H10I.C7H8O3S.C7H6O2.C6H6O.C4HF7O2/c1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;5-2(6,1(12)13)3(7,8)4(9,10)11/h4-5,12,17H,6-11H2,1-3H3;2*1-15H;1-10H;2-5H,1H3,(H,8,9,10);1-5H,(H,8,9);1-5,7H;(H,12,13)/q4*+1;;;;/p-4.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide has a molecular weight of 1743.79 g/mol, XLogP of 14.36, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;diphenyliodanium;2,2,3,3,4,4,4-heptafluorobutanoate;4-methylbenzenesulfonate;bis(triphenylsulfanium);benzoate;phenoxide is sourced from PubChem (CID 167560435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).