2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate

C68H58F6I3NO11S2 — CID 167664890

IUPAC2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate
SMILESCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F.O=C(O)c1ccccc1[O-].O=C(OCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C13H14I3NO3.C7H6O3.C7H6O2.C5H3F6O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-9-7-10(12(16)11(15)8-9)13(18)20-6-3-17-1-4-19-5-2-17;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;1-14-2(12)3(13,4(6,7)8)5(9,10)11/h2*1-15H;7-8H,1-6H2;1-4,8H,(H,9,10);1-5H,(H,8,9);1H3/q2*+1;;;;-1/p-1
InChIKeySMFZXZOJDRRRPE-UHFFFAOYSA-M
MW1624.04 g/mol
LogP12.03
Rot. Bonds13

About 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate

2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate (PubChem CID 167664890) has the molecular formula C68H58F6I3NO11S2 and a molecular weight of 1624.04 g/mol. Its IUPAC name is 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate.

Molecular Properties

Compound Name2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate
PubChem CID167664890
Molecular FormulaC68H58F6I3NO11S2
Molecular Weight1624.04 g/mol
Exact Mass1623.05
IUPAC Name2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate
SMILESCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F.O=C(O)c1ccccc1[O-].O=C(OCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C13H14I3NO3.C7H6O3.C7H6O2.C5H3F6O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-9-7-10(12(16)11(15)8-9)13(18)20-6-3-17-1-4-19-5-2-17;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;1-14-2(12)3(13,4(6,7)8)5(9,10)11/h2*1-15H;7-8H,1-6H2;1-4,8H,(H,9,10);1-5H,(H,8,9);1H3/q2*+1;;;;-1/p-1
InChIKeySMFZXZOJDRRRPE-UHFFFAOYSA-M
XLogP12.03
TPSA189.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001624.04
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate with MolForge

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Related Compounds

2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
CID 6942487
2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
CID 155784758
calcium;2-carboxyphenolate;benzoate
CID 175381363
2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 161051848
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate
CID 160806541
3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
CID 162452270
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
CID 66765974
CID 66765974
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
1,1,1,3,3,3-hexafluoro-2-[2-(2-fluoro-4-iodobenzoyl)oxyethoxycarbonyl]propan-2-olate
CID 162508572

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate?
The IUPAC name of 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate (CID 167664890) is 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate.
What is the SMILES notation for 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate?
The canonical SMILES for 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate is COC(=O)C([O-])(C(F)(F)F)C(F)(F)F.O=C(O)c1ccccc1[O-].O=C(OCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate?
The InChIKey is SMFZXZOJDRRRPE-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.C13H14I3NO3.C7H6O3.C7H6O2.C5H3F6O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-9-7-10(12(16)11(15)8-9)13(18)20-6-3-17-1-4-19-5-2-17;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;1-14-2(12)3(13,4(6,7)8)5(9,10)11/h2*1-15H;7-8H,1-6H2;1-4,8H,(H,9,10);1-5H,(H,8,9);1H3/q2*+1;;;;-1/p-1.
What are the key properties of 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate?
2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate has a molecular weight of 1624.04 g/mol, XLogP of 12.03, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;2-morpholin-4-ium-4-ylethyl 2,3,5-triiodobenzoate;bis(triphenylsulfanium);benzoate is sourced from PubChem (CID 167664890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).