2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid

C17H11F4I3O6S — CID 153471623

IUPAC2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C17H11F4I3O6S/c1-2-5(3-6-7(22)4-8(23)14(25)13(6)24)17(26)30-15-9(18)11(20)16(31(27,28)29)12(21)10(15)19/h4-5,25H,2-3H2,1H3,(H,27,28,29)
InChIKeyXMYCGNYKVZGLKL-UHFFFAOYSA-N
MW800.04 g/mol
LogP5.18
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid (PubChem CID 153471623) has the molecular formula C17H11F4I3O6S and a molecular weight of 800.04 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid
PubChem CID153471623
Molecular FormulaC17H11F4I3O6S
Molecular Weight800.04 g/mol
Exact Mass799.73
IUPAC Name2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid
SMILESCCC(Cc1c(I)cc(I)c(O)c1I)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C17H11F4I3O6S/c1-2-5(3-6-7(22)4-8(23)14(25)13(6)24)17(26)30-15-9(18)11(20)16(31(27,28)29)12(21)10(15)19/h4-5,25H,2-3H2,1H3,(H,27,28,29)
InChIKeyXMYCGNYKVZGLKL-UHFFFAOYSA-N
XLogP5.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.04
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid (CID 153471623) is 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid is CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid?
The InChIKey is XMYCGNYKVZGLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4I3O6S/c1-2-5(3-6-7(22)4-8(23)14(25)13(6)24)17(26)30-15-9(18)11(20)16(31(27,28)29)12(21)10(15)19/h4-5,25H,2-3H2,1H3,(H,27,28,29).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid has a molecular weight of 800.04 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid is sourced from PubChem (CID 153471623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).