dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride

C61H61Br4ClF6K2O14S4 — CID 159405498

About dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride

dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride (PubChem CID 159405498) has the molecular formula C61H61Br4ClF6K2O14S4 and a molecular weight of 1693.67 g/mol. Its IUPAC name is dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride
• PubChem CID: 159405498
• Molecular Formula: C61H61Br4ClF6K2O14S4
• Molecular Weight: 1693.67 g/mol
• Exact Mass: 1687.85
• IUPAC Name: dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride
• SMILES: BrCc1cc(Br)c2occc2c1.C.CCO.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O.CSCS(C)=O.Cc1ccc(C=O)c(O)c1.Cl.O=CO[O-].O=Cc1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1.[H-].[K+].[K+]
• InChI: InChI=1S/C20H16BrF3O3S2.C17H10BrF3O3.C9H6Br2O.C8H8O2.C3H8OS2.C2H6O.CH2O3.CH4.ClH.2K.H/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;18-14-6-10(5-11-3-4-23-16(11)14)9-24-15-7-13(17(19,20)21)2-1-12(15)8-22;10-5-6-3-7-1-2-12-9(7)8(11)4-6;1-6-2-3-7(5-9)8(10)4-6;1-5-3-6(2)4;1-2-3;2-1-4-3;;;;;/h3-10H,11H2,1-2H3;1-8H,9H2;1-4H,5H2;2-5,10H,1H3;3H2,1-2H3;3H,2H2,1H3;1,3H;1H4;1H;;;/q;;;;;;;;;2*+1;-1/p-1/b18-9+
• InChIKey: QKBVQWPEDYWCQJ-IVBWGVGQSA-M
• XLogP: 12.34
• TPSA: 215.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.67
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride?

The IUPAC name of dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride (CID 159405498) is dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride.

What is the SMILES notation for dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride?

The canonical SMILES for dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride is BrCc1cc(Br)c2occc2c1.C.CCO.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O.CSCS(C)=O.Cc1ccc(C=O)c(O)c1.Cl.O=CO[O-].O=Cc1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride?

The InChIKey is QKBVQWPEDYWCQJ-IVBWGVGQSA-M. The full InChI is InChI=1S/C20H16BrF3O3S2.C17H10BrF3O3.C9H6Br2O.C8H8O2.C3H8OS2.C2H6O.CH2O3.CH4.ClH.2K.H/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;18-14-6-10(5-11-3-4-23-16(11)14)9-24-15-7-13(17(19,20)21)2-1-12(15)8-22;10-5-6-3-7-1-2-12-9(7)8(11)4-6;1-6-2-3-7(5-9)8(10)4-6;1-5-3-6(2)4;1-2-3;2-1-4-3;;;;;/h3-10H,11H2,1-2H3;1-8H,9H2;1-4H,5H2;2-5,10H,1H3;3H2,1-2H3;3H,2H2,1H3;1,3H;1H4;1H;;;/q;;;;;;;;;2*+1;-1/p-1/b18-9+;;;;;;;;;;;.

What are the key properties of dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride?

dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride has a molecular weight of 1693.67 g/mol, XLogP of 12.34, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride is sourced from PubChem (CID 159405498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).