4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid

C26H16I8O9S — CID 177131549

IUPAC4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid
SMILESCCC(COC(=O)c1c(I)cc(I)cc1I)(COC(=O)c1c(I)cc(I)cc1I)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C26H16I8O9S/c1-2-26(9-41-23(35)20-14(29)3-11(27)4-15(20)30,10-42-24(36)21-16(31)5-12(28)6-17(21)32)25(37)43-13-7-18(33)22(19(34)8-13)44(38,39)40/h3-8H,2,9-10H2,1H3,(H,38,39,40)
InChIKeyHSBJWFKAIWUNGS-UHFFFAOYSA-N
MW1519.70 g/mol
LogP8.79
Rot. Bonds10

About 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid

4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid (PubChem CID 177131549) has the molecular formula C26H16I8O9S and a molecular weight of 1519.70 g/mol. Its IUPAC name is 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid
PubChem CID177131549
Molecular FormulaC26H16I8O9S
Molecular Weight1519.70 g/mol
Exact Mass1519.29
IUPAC Name4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid
SMILESCCC(COC(=O)c1c(I)cc(I)cc1I)(COC(=O)c1c(I)cc(I)cc1I)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C26H16I8O9S/c1-2-26(9-41-23(35)20-14(29)3-11(27)4-15(20)30,10-42-24(36)21-16(31)5-12(28)6-17(21)32)25(37)43-13-7-18(33)22(19(34)8-13)44(38,39)40/h3-8H,2,9-10H2,1H3,(H,38,39,40)
InChIKeyHSBJWFKAIWUNGS-UHFFFAOYSA-N
XLogP8.79
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001519.70
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid?
The IUPAC name of 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid (CID 177131549) is 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid.
What is the SMILES notation for 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid?
The canonical SMILES for 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid is CCC(COC(=O)c1c(I)cc(I)cc1I)(COC(=O)c1c(I)cc(I)cc1I)C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.
What is the InChIKey of 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid?
The InChIKey is HSBJWFKAIWUNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16I8O9S/c1-2-26(9-41-23(35)20-14(29)3-11(27)4-15(20)30,10-42-24(36)21-16(31)5-12(28)6-17(21)32)25(37)43-13-7-18(33)22(19(34)8-13)44(38,39)40/h3-8H,2,9-10H2,1H3,(H,38,39,40).
What are the key properties of 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid?
4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid has a molecular weight of 1519.70 g/mol, XLogP of 8.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid is sourced from PubChem (CID 177131549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).