2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid

C17H11F2I3O7S — CID 153471677

IUPAC2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1ccc(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C17H11F2I3O7S/c18-14-11(3-4-12(15(14)19)30(25,26)27)29-13(23)2-1-5-28-17(24)9-6-8(20)7-10(21)16(9)22/h3-4,6-7H,1-2,5H2,(H,25,26,27)
InChIKeyPSLDGTQBPCZCHD-UHFFFAOYSA-N
MW778.04 g/mol
LogP4.57
Rot. Bonds7

About 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid

2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid (PubChem CID 153471677) has the molecular formula C17H11F2I3O7S and a molecular weight of 778.04 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
PubChem CID153471677
Molecular FormulaC17H11F2I3O7S
Molecular Weight778.04 g/mol
Exact Mass777.73
IUPAC Name2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
SMILESO=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1ccc(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C17H11F2I3O7S/c18-14-11(3-4-12(15(14)19)30(25,26)27)29-13(23)2-1-5-28-17(24)9-6-8(20)7-10(21)16(9)22/h3-4,6-7H,1-2,5H2,(H,25,26,27)
InChIKeyPSLDGTQBPCZCHD-UHFFFAOYSA-N
XLogP4.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.04
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid?
The IUPAC name of 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid (CID 153471677) is 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid.
What is the SMILES notation for 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid?
The canonical SMILES for 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid is O=C(CCCOC(=O)c1cc(I)cc(I)c1I)Oc1ccc(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid?
The InChIKey is PSLDGTQBPCZCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2I3O7S/c18-14-11(3-4-12(15(14)19)30(25,26)27)29-13(23)2-1-5-28-17(24)9-6-8(20)7-10(21)16(9)22/h3-4,6-7H,1-2,5H2,(H,25,26,27).
What are the key properties of 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid?
2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid has a molecular weight of 778.04 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid is sourced from PubChem (CID 153471677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).