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

C13HF4I5O5S — CID 153471684

IUPAC2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C13HF4I5O5S/c14-2-4(16)12(28(24,25)26)5(17)3(15)11(2)27-13(23)1-6(18)8(20)10(22)9(21)7(1)19/h(H,24,25,26)
InChIKeySMJMPCXJVBGGQY-UHFFFAOYSA-N
MW979.72 g/mol
LogP5.73
Rot. Bonds3

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

2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid (PubChem CID 153471684) has the molecular formula C13HF4I5O5S and a molecular weight of 979.72 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
PubChem CID153471684
Molecular FormulaC13HF4I5O5S
Molecular Weight979.72 g/mol
Exact Mass979.47
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C13HF4I5O5S/c14-2-4(16)12(28(24,25)26)5(17)3(15)11(2)27-13(23)1-6(18)8(20)10(22)9(21)7(1)19/h(H,24,25,26)
InChIKeySMJMPCXJVBGGQY-UHFFFAOYSA-N
XLogP5.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.72
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
4-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 153471634
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
4-(4-carboxy-2,3,5,6-tetrafluorophenoxy)carbonyl-2,3,5,6-tetraiodophenolate
CID 153467994
2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid
CID 176596733
2,4,6-triiodo-3-(2,3,4,5-tetrafluoro-6-hydroxybenzoyl)oxybenzenesulfonic acid
CID 177131881
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
CID 176596832
3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid
CID 177131684
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176607352

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid (CID 153471684) is 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(I)c(I)c(I)c(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is SMJMPCXJVBGGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13HF4I5O5S/c14-2-4(16)12(28(24,25)26)5(17)3(15)11(2)27-13(23)1-6(18)8(20)10(22)9(21)7(1)19/h(H,24,25,26).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 979.72 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 153471684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).