3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C17H24I2O11S2 — CID 88558751

IUPAC3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(I)c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c1C(=O)OC
InChIInChI=1S/C17H24I2O11S2/c1-3-6-28-14-11(17(20)27-2)15(29-7-4-9-31(21,22)23)13(19)16(12(14)18)30-8-5-10-32(24,25)26/h3-10H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyGWAGYGLYLWRQCR-UHFFFAOYSA-N
MW722.31 g/mol
LogP2.78
Rot. Bonds14

About 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88558751) has the molecular formula C17H24I2O11S2 and a molecular weight of 722.31 g/mol. Its IUPAC name is 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88558751
Molecular FormulaC17H24I2O11S2
Molecular Weight722.31 g/mol
Exact Mass721.88
IUPAC Name3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(I)c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c1C(=O)OC
InChIInChI=1S/C17H24I2O11S2/c1-3-6-28-14-11(17(20)27-2)15(29-7-4-9-31(21,22)23)13(19)16(12(14)18)30-8-5-10-32(24,25)26/h3-10H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyGWAGYGLYLWRQCR-UHFFFAOYSA-N
XLogP2.78
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88558751) is 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCOc1c(I)c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c1C(=O)OC.
What is the InChIKey of 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is GWAGYGLYLWRQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24I2O11S2/c1-3-6-28-14-11(17(20)27-2)15(29-7-4-9-31(21,22)23)13(19)16(12(14)18)30-8-5-10-32(24,25)26/h3-10H2,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 722.31 g/mol, XLogP of 2.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-diiodo-6-methoxycarbonyl-5-propoxy-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88558751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).