2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid

C13H3F4I3O6S — CID 177131881

IUPAC2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(I)cc(I)c(S(=O)(=O)O)c1I)c1c(O)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H3F4I3O6S/c14-5-4(10(21)8(17)7(16)6(5)15)13(22)26-11-2(18)1-3(19)12(9(11)20)27(23,24)25/h1,21H,(H,23,24,25)
InChIKeyXVLNTQMYSXQKAS-UHFFFAOYSA-N
MW743.93 g/mol
LogP4.23
Rot. Bonds3

About 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid

2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid (PubChem CID 177131881) has the molecular formula C13H3F4I3O6S and a molecular weight of 743.93 g/mol. Its IUPAC name is 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid
PubChem CID177131881
Molecular FormulaC13H3F4I3O6S
Molecular Weight743.93 g/mol
Exact Mass743.67
IUPAC Name2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(I)cc(I)c(S(=O)(=O)O)c1I)c1c(O)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H3F4I3O6S/c14-5-4(10(21)8(17)7(16)6(5)15)13(22)26-11-2(18)1-3(19)12(9(11)20)27(23,24)25/h1,21H,(H,23,24,25)
InChIKeyXVLNTQMYSXQKAS-UHFFFAOYSA-N
XLogP4.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.93
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
3-[4-(benzenesulfonamido)-2-hydroxybenzoyl]oxy-2,4,6-triiodobenzenesulfonic acid
CID 177131311
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid
CID 177131759
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid
CID 177131684
2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid
CID 153471623

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid (CID 177131881) is 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid is O=C(Oc1c(I)cc(I)c(S(=O)(=O)O)c1I)c1c(O)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid?
The InChIKey is XVLNTQMYSXQKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F4I3O6S/c14-5-4(10(21)8(17)7(16)6(5)15)13(22)26-11-2(18)1-3(19)12(9(11)20)27(23,24)25/h1,21H,(H,23,24,25).
What are the key properties of 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid?
2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid has a molecular weight of 743.93 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 177131881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).