2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)

C157H120I18O23S6 — CID 160957604

IUPAC2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].C[S+](C)C.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])CCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])COC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.4C18H15S.C14H7I3O4.C11H11I3O3.3C10H7I3O4.C9H5I3O4.C3H9S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-9-5-10(16)12(11(17)6-9)21-14(20)8-3-1-7(2-4-8)13(18)19;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;11-5-3-6(9(13)7(12)4-5)10(16)17-2-1-8(14)15;2*11-5-3-6(12)10(7(13)4-5)17-9(16)2-1-8(14)15;10-4-1-5(8(12)6(11)2-4)9(15)16-3-7(13)14;1-4(2)3/h1-13H;4*1-15H;1-6H,(H,18,19);4-5,15H,2-3H2,1H3,(H,16,17);3*3-4H,1-2H2,(H,14,15);1-2H,3H2,(H,13,14);1-3H3/q5*+1;;;;;;;+1/p-6
InChIKeySWPCDSRVTMVKTO-UHFFFAOYSA-H
MW4851.34 g/mol
LogP38.04
Rot. Bonds35

About 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)

2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium) (PubChem CID 160957604) has the molecular formula C157H120I18O23S6 and a molecular weight of 4851.34 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)
PubChem CID160957604
Molecular FormulaC157H120I18O23S6
Molecular Weight4851.34 g/mol
Exact Mass4848.93
IUPAC Name2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].C[S+](C)C.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])CCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])COC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.4C18H15S.C14H7I3O4.C11H11I3O3.3C10H7I3O4.C9H5I3O4.C3H9S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-9-5-10(16)12(11(17)6-9)21-14(20)8-3-1-7(2-4-8)13(18)19;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;11-5-3-6(9(13)7(12)4-5)10(16)17-2-1-8(14)15;2*11-5-3-6(12)10(7(13)4-5)17-9(16)2-1-8(14)15;10-4-1-5(8(12)6(11)2-4)9(15)16-3-7(13)14;1-4(2)3/h1-13H;4*1-15H;1-6H,(H,18,19);4-5,15H,2-3H2,1H3,(H,16,17);3*3-4H,1-2H2,(H,14,15);1-2H,3H2,(H,13,14);1-3H3/q5*+1;;;;;;;+1/p-6
InChIKeySWPCDSRVTMVKTO-UHFFFAOYSA-H
XLogP38.04
TPSA392.51 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004851.34
LogP ≤ 538.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

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

Analyze 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)?
The IUPAC name of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium) (CID 160957604) is 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium) is CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)[O-].C[S+](C)C.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])CCC(=O)Oc1c(I)cc(I)cc1I.O=C([O-])CCOC(=O)c1cc(I)cc(I)c1I.O=C([O-])COC(=O)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)?
The InChIKey is SWPCDSRVTMVKTO-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H13S.4C18H15S.C14H7I3O4.C11H11I3O3.3C10H7I3O4.C9H5I3O4.C3H9S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-9-5-10(16)12(11(17)6-9)21-14(20)8-3-1-7(2-4-8)13(18)19;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;11-5-3-6(9(13)7(12)4-5)10(16)17-2-1-8(14)15;2*11-5-3-6(12)10(7(13)4-5)17-9(16)2-1-8(14)15;10-4-1-5(8(12)6(11)2-4)9(15)16-3-7(13)14;1-4(2)3/h1-13H;4*1-15H;1-6H,(H,18,19);4-5,15H,2-3H2,1H3,(H,16,17);3*3-4H,1-2H2,(H,14,15);1-2H,3H2,(H,13,14);1-3H3/q5*+1;;;;;;;+1/p-6.
What are the key properties of 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium)?
2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium) has a molecular weight of 4851.34 g/mol, XLogP of 38.04, 35 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate;bis(4-oxo-4-(2,4,6-triiodophenoxy)butanoate);5-phenyldibenzothiophen-5-ium;2-(2,3,5-triiodobenzoyl)oxyacetate;3-(2,3,5-triiodobenzoyl)oxypropanoate;4-(2,4,6-triiodophenoxy)carbonylbenzoate;trimethylsulfanium;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 160957604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).