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

C99H71F4I11O14S4 — CID 159685352

IUPAC4-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
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].C[S+](C)C.O=C(O)c1cc(I)c([O-])c(I)c1.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(I)cc(I)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.C18H15S.C14H3F4I3O4.C11H11I3O3.C10H7I3O4.C7H4I2O3.C3H9S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-6(13(22)23)7(9(16)11(18)10(8)17)14(24)25-12-4(20)1-3(19)2-5(12)21;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;11-5-3-6(12)10(7(13)4-5)17-9(16)2-1-8(14)15;8-4-1-3(7(11)12)2-5(9)6(4)10;1-4(2)3/h2*1-13H;1-15H;1-2H,(H,22,23);4-5,15H,2-3H2,1H3,(H,16,17);3-4H,1-2H2,(H,14,15);1-2,10H,(H,11,12);1-3H3/q3*+1;;;;;+1/p-4
InChIKeyMVSLASKZKYCEHO-UHFFFAOYSA-J
MW3084.85 g/mol
LogP26.51
Rot. Bonds17

About 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

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 (PubChem CID 159685352) has the molecular formula C99H71F4I11O14S4 and a molecular weight of 3084.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159685352
Molecular FormulaC99H71F4I11O14S4
Molecular Weight3084.85 g/mol
Exact Mass3083.32
IUPAC Name4-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
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].C[S+](C)C.O=C(O)c1cc(I)c([O-])c(I)c1.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(I)cc(I)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.C18H15S.C14H3F4I3O4.C11H11I3O3.C10H7I3O4.C7H4I2O3.C3H9S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-6(13(22)23)7(9(16)11(18)10(8)17)14(24)25-12-4(20)1-3(19)2-5(12)21;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;11-5-3-6(12)10(7(13)4-5)17-9(16)2-1-8(14)15;8-4-1-3(7(11)12)2-5(9)6(4)10;1-4(2)3/h2*1-13H;1-15H;1-2H,(H,22,23);4-5,15H,2-3H2,1H3,(H,16,17);3-4H,1-2H2,(H,14,15);1-2,10H,(H,11,12);1-3H3/q3*+1;;;;;+1/p-4
InChIKeyMVSLASKZKYCEHO-UHFFFAOYSA-J
XLogP26.51
TPSA253.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003084.85
LogP ≤ 526.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate
CID 167570560
4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
CID 163970543
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
ethyl 2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoylamino]acetate
CID 3694168
2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid
CID 153471623
bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
CID 159412379
2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoate
CID 171737200
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
diphenyl-[4-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[3-(2,4,6-triiodophenoxy)propoxy]phenyl]sulfanium;5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]dibenzothiophen-5-ium;5-[4-[1-(2,4,6-triiodophenoxy)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 161341979
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid
CID 158085381
butanoate;(4-iodophenyl)-diphenylsulfanium
CID 161461983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].C[S+](C)C.O=C(O)c1cc(I)c([O-])c(I)c1.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)Oc1c(I)cc(I)cc1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is MVSLASKZKYCEHO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H13S.C18H15S.C14H3F4I3O4.C11H11I3O3.C10H7I3O4.C7H4I2O3.C3H9S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-8-6(13(22)23)7(9(16)11(18)10(8)17)14(24)25-12-4(20)1-3(19)2-5(12)21;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;11-5-3-6(12)10(7(13)4-5)17-9(16)2-1-8(14)15;8-4-1-3(7(11)12)2-5(9)6(4)10;1-4(2)3/h2*1-13H;1-15H;1-2H,(H,22,23);4-5,15H,2-3H2,1H3,(H,16,17);3-4H,1-2H2,(H,14,15);1-2,10H,(H,11,12);1-3H3/q3*+1;;;;;+1/p-4.
What are the key properties of 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?
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 has a molecular weight of 3084.85 g/mol, XLogP of 26.51, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159685352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).