2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate

C17H10I5O7S- — CID 177131560

IUPAC2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate
SMILESCC(CC(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C17H11I5O7S/c1-7(17(24)29-15-10(19)3-8(18)4-11(15)20)2-14(23)28-9-5-12(21)16(13(22)6-9)30(25,26)27/h3-7H,2H2,1H3,(H,25,26,27)/p-1
InChIKeyBROLDNLMVZUMNA-UHFFFAOYSA-M
MW992.85 g/mol
LogP5.15
Rot. Bonds6

About 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate

2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate (PubChem CID 177131560) has the molecular formula C17H10I5O7S- and a molecular weight of 992.85 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate
PubChem CID177131560
Molecular FormulaC17H10I5O7S-
Molecular Weight992.85 g/mol
Exact Mass992.54
IUPAC Name2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate
SMILESCC(CC(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C17H11I5O7S/c1-7(17(24)29-15-10(19)3-8(18)4-11(15)20)2-14(23)28-9-5-12(21)16(13(22)6-9)30(25,26)27/h3-7H,2H2,1H3,(H,25,26,27)/p-1
InChIKeyBROLDNLMVZUMNA-UHFFFAOYSA-M
XLogP5.15
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.85
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate (CID 177131560) is 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate is CC(CC(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate?
The InChIKey is BROLDNLMVZUMNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11I5O7S/c1-7(17(24)29-15-10(19)3-8(18)4-11(15)20)2-14(23)28-9-5-12(21)16(13(22)6-9)30(25,26)27/h3-7H,2H2,1H3,(H,25,26,27)/p-1.
What are the key properties of 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate?
2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate has a molecular weight of 992.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[3-methyl-4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxybenzenesulfonate is sourced from PubChem (CID 177131560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).