5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium

C53H35F3I6O7S3 — CID 158376494

IUPAC5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.C18H15S.C10H6F3I3O5S.C7H3I3O2/c1-2-8-14(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;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;8-3-1-4(7(11)12)6(10)5(9)2-3/h1-13H;1-15H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12)/q2*+1;;/p-2
InChIKeyGVGOLMIQPIXZAI-UHFFFAOYSA-L
MW1698.47 g/mol
LogP15.51
Rot. Bonds9

About 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium

5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium (PubChem CID 158376494) has the molecular formula C53H35F3I6O7S3 and a molecular weight of 1698.47 g/mol. Its IUPAC name is 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium.

Molecular Properties

Compound Name5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium
PubChem CID158376494
Molecular FormulaC53H35F3I6O7S3
Molecular Weight1698.47 g/mol
Exact Mass1697.58
IUPAC Name5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium
SMILESO=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H13S.C18H15S.C10H6F3I3O5S.C7H3I3O2/c1-2-8-14(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;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;8-3-1-4(7(11)12)6(10)5(9)2-3/h1-13H;1-15H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12)/q2*+1;;/p-2
InChIKeyGVGOLMIQPIXZAI-UHFFFAOYSA-L
XLogP15.51
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001698.47
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium with MolForge

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Related Compounds

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Benzhydrylsulfanylbenzene;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
CID 87386673
1,1-Difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386674
4-Phenylbenzoic acid 2,2-difluoro-2-sulfoethyl ester diphenylmethylphenylsulfonium salt
CID 131729204
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Frequently Asked Questions

What is the IUPAC name of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium?
The IUPAC name of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium (CID 158376494) is 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium.
What is the SMILES notation for 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium?
The canonical SMILES for 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium is O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C([O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium?
The InChIKey is GVGOLMIQPIXZAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H13S.C18H15S.C10H6F3I3O5S.C7H3I3O2/c1-2-8-14(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;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;8-3-1-4(7(11)12)6(10)5(9)2-3/h1-13H;1-15H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12)/q2*+1;;/p-2.
What are the key properties of 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium?
5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium has a molecular weight of 1698.47 g/mol, XLogP of 15.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate;triphenylsulfanium is sourced from PubChem (CID 158376494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).