butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)

C102H121F2IN4O13S6 — CID 157395979

About butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)

butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium) (PubChem CID 157395979) has the molecular formula C102H121F2IN4O13S6 and a molecular weight of 1968.41 g/mol. Its IUPAC name is butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)
• PubChem CID: 157395979
• Molecular Formula: C102H121F2IN4O13S6
• Molecular Weight: 1968.41 g/mol
• Exact Mass: 1966.63
• IUPAC Name: butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)
• SMILES: CCC(F)(F)S([NH-])(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N-]S(C)(=O)=O.CCOC([O-])=NS(C)(=O)=O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C18H15S.C16H36N.C13H9IO2.C7H6O3.C5H12NO2S.C4H9NO4S.C3H6F2NO2S/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-4-2-1-3-5(6)7(9)10;1-3-4-5-6-9(2,7)8;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h3*1-15H;5-16H2,1-4H3;1-9H;1-4,8H,(H,9,10);3-5H2,1-2H3;3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q4*+1;;;-1;;-1/p-2
• InChIKey: BMOPQFXMEUVOPE-UHFFFAOYSA-L
• XLogP: 19.18
• TPSA: 285.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.41
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)?

The IUPAC name of butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium) (CID 157395979) is butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium).

What is the SMILES notation for butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)?

The canonical SMILES for butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium) is CCC(F)(F)S([NH-])(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N-]S(C)(=O)=O.CCOC([O-])=NS(C)(=O)=O.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1[I+]c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)?

The InChIKey is BMOPQFXMEUVOPE-UHFFFAOYSA-L. The full InChI is InChI=1S/3C18H15S.C16H36N.C13H9IO2.C7H6O3.C5H12NO2S.C4H9NO4S.C3H6F2NO2S/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-4-2-1-3-5(6)7(9)10;1-3-4-5-6-9(2,7)8;1-3-9-4(6)5-10(2,7)8;1-2-3(4,5)9(6,7)8/h3*1-15H;5-16H2,1-4H3;1-9H;1-4,8H,(H,9,10);3-5H2,1-2H3;3H2,1-2H3,(H,5,6);2H2,1H3,(H-,6,7,8)/q4*+1;;;-1;;-1/p-2.

What are the key properties of butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium)?

butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium) has a molecular weight of 1968.41 g/mol, XLogP of 19.18, 33 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for butyl(methylsulfonyl)azanide;2-carboxyphenolate;1,1-difluoropropylsulfonylazanide;1-ethoxy-N-methylsulfonylmethanimidate;2-phenyliodoniobenzoate;tetrabutylazanium;tris(triphenylsulfanium) is sourced from PubChem (CID 157395979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).