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

C53H33F3I6O7S3 — CID 159412379

IUPACbis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
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+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C18H13S.C10H6F3I3O5S.C7H3I3O2/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h2*1-13H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12)/q2*+1;;/p-2
InChIKeyLOSSTXGSYITARH-UHFFFAOYSA-L
MW1696.46 g/mol
LogP16.46
Rot. Bonds7

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

bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate (PubChem CID 159412379) has the molecular formula C53H33F3I6O7S3 and a molecular weight of 1696.46 g/mol. Its IUPAC name is bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate.

Molecular Properties

Compound Namebis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
PubChem CID159412379
Molecular FormulaC53H33F3I6O7S3
Molecular Weight1696.46 g/mol
Exact Mass1695.56
IUPAC Namebis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
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+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C18H13S.C10H6F3I3O5S.C7H3I3O2/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h2*1-13H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12)/q2*+1;;/p-2
InChIKeyLOSSTXGSYITARH-UHFFFAOYSA-L
XLogP16.46
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.46
LogP ≤ 516.46
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate?
The IUPAC name of bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate (CID 159412379) is bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate.
What is the SMILES notation for bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate?
The canonical SMILES for bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate 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+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate?
The InChIKey is LOSSTXGSYITARH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H13S.C10H6F3I3O5S.C7H3I3O2/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;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/h2*1-13H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12)/q2*+1;;/p-2.
What are the key properties of bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate?
bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate has a molecular weight of 1696.46 g/mol, XLogP of 16.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate is sourced from PubChem (CID 159412379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).