4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate

C26H15I8O9S- — CID 177131369

IUPAC4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate
SMILESCCC(COC(=O)c1cc(I)cc(I)c1I)(COC(=O)c1cc(I)cc(I)c1I)C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C26H16I8O9S/c1-2-26(9-41-23(35)14-3-11(27)5-16(29)20(14)33,10-42-24(36)15-4-12(28)6-17(30)21(15)34)25(37)43-13-7-18(31)22(19(32)8-13)44(38,39)40/h3-8H,2,9-10H2,1H3,(H,38,39,40)/p-1
InChIKeyNNYXTHXKHAZDAZ-UHFFFAOYSA-M
MW1518.70 g/mol
LogP8.44
Rot. Bonds10

About 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate

4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate (PubChem CID 177131369) has the molecular formula C26H15I8O9S- and a molecular weight of 1518.70 g/mol. Its IUPAC name is 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate.

Molecular Properties

Compound Name4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate
PubChem CID177131369
Molecular FormulaC26H15I8O9S-
Molecular Weight1518.70 g/mol
Exact Mass1518.28
IUPAC Name4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate
SMILESCCC(COC(=O)c1cc(I)cc(I)c1I)(COC(=O)c1cc(I)cc(I)c1I)C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C26H16I8O9S/c1-2-26(9-41-23(35)14-3-11(27)5-16(29)20(14)33,10-42-24(36)15-4-12(28)6-17(30)21(15)34)25(37)43-13-7-18(31)22(19(32)8-13)44(38,39)40/h3-8H,2,9-10H2,1H3,(H,38,39,40)/p-1
InChIKeyNNYXTHXKHAZDAZ-UHFFFAOYSA-M
XLogP8.44
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001518.70
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid
CID 177131549
2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid
CID 177131759
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate
CID 177131560
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471802
1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471774
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471808
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
CID 177131544
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate?
The IUPAC name of 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate (CID 177131369) is 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate.
What is the SMILES notation for 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate?
The canonical SMILES for 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate is CCC(COC(=O)c1cc(I)cc(I)c1I)(COC(=O)c1cc(I)cc(I)c1I)C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1.
What is the InChIKey of 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate?
The InChIKey is NNYXTHXKHAZDAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H16I8O9S/c1-2-26(9-41-23(35)14-3-11(27)5-16(29)20(14)33,10-42-24(36)15-4-12(28)6-17(30)21(15)34)25(37)43-13-7-18(31)22(19(32)8-13)44(38,39)40/h3-8H,2,9-10H2,1H3,(H,38,39,40)/p-1.
What are the key properties of 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate?
4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate has a molecular weight of 1518.70 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate is sourced from PubChem (CID 177131369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).