4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)

C72H54F4I3NO7S3 — CID 163970543

IUPAC4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
SMILESCC(C)(O)C(=O)[O-].Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.2C18H15S.C7H3F4NO2.C7H3I3O2.C4H8O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;8-3-1-4(7(11)12)6(10)5(9)2-3;1-4(2,7)3(5)6/h1-13H;2*1-15H;12H2,(H,13,14);1-2H,(H,11,12);7H,1-2H3,(H,5,6)/q3*+1;;;/p-3
InChIKeySPPOCIRJKYGPSN-UHFFFAOYSA-K
MW1598.13 g/mol
LogP15.86
Rot. Bonds10

About 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)

4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium) (PubChem CID 163970543) has the molecular formula C72H54F4I3NO7S3 and a molecular weight of 1598.13 g/mol. Its IUPAC name is 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
PubChem CID163970543
Molecular FormulaC72H54F4I3NO7S3
Molecular Weight1598.13 g/mol
Exact Mass1597.01
IUPAC Name4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
SMILESCC(C)(O)C(=O)[O-].Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.2C18H15S.C7H3F4NO2.C7H3I3O2.C4H8O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;8-3-1-4(7(11)12)6(10)5(9)2-3;1-4(2,7)3(5)6/h1-13H;2*1-15H;12H2,(H,13,14);1-2H,(H,11,12);7H,1-2H3,(H,5,6)/q3*+1;;;/p-3
InChIKeySPPOCIRJKYGPSN-UHFFFAOYSA-K
XLogP15.86
TPSA166.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.13
LogP ≤ 515.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium) with MolForge

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Related Compounds

4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
CID 159093680
bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
CID 159412379
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
4-carboxy-2,6-diiodophenolate;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;4-oxo-4-(2,4,6-triiodophenoxy)butanoate;bis(5-phenyldibenzothiophen-5-ium);2,3,4,5-tetrafluoro-6-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;triphenylsulfanium
CID 159685352
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
diphenyl-(2,4,6-triiodophenyl)sulfanium;hydrogen carbonate
CID 158897664
bis(4-tert-butylphenyl)iodanium;2-carboxy-4,6-difluorophenolate;2-carboxyphenolate;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate);bis(triphenylsulfanium)
CID 159618359
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
[3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 162154321
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
2-fluorobenzoate;triphenylsulfanium
CID 22345030
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?
The IUPAC name of 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium) (CID 163970543) is 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium).
What is the SMILES notation for 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?
The canonical SMILES for 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium) is CC(C)(O)C(=O)[O-].Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?
The InChIKey is SPPOCIRJKYGPSN-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H13S.2C18H15S.C7H3F4NO2.C7H3I3O2.C4H8O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;8-3-1-4(7(11)12)6(10)5(9)2-3;1-4(2,7)3(5)6/h1-13H;2*1-15H;12H2,(H,13,14);1-2H,(H,11,12);7H,1-2H3,(H,5,6)/q3*+1;;;/p-3.
What are the key properties of 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?
4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium) has a molecular weight of 1598.13 g/mol, XLogP of 15.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium) is sourced from PubChem (CID 163970543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).