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

C17H25IO11S2 — CID 88558742

IUPAC3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(I)c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c1C(=O)OC
InChIInChI=1S/C17H25IO11S2/c1-3-6-29-16-14(17(19)26-2)12(27-7-4-9-30(20,21)22)11-13(15(16)18)28-8-5-10-31(23,24)25/h11H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKeyZEVACRRCGPNGKC-UHFFFAOYSA-N
MW596.41 g/mol
LogP2.18
Rot. Bonds14

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

3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88558742) has the molecular formula C17H25IO11S2 and a molecular weight of 596.41 g/mol. Its IUPAC name is 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88558742
Molecular FormulaC17H25IO11S2
Molecular Weight596.41 g/mol
Exact Mass595.99
IUPAC Name3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1c(I)c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c1C(=O)OC
InChIInChI=1S/C17H25IO11S2/c1-3-6-29-16-14(17(19)26-2)12(27-7-4-9-30(20,21)22)11-13(15(16)18)28-8-5-10-31(23,24)25/h11H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKeyZEVACRRCGPNGKC-UHFFFAOYSA-N
XLogP2.18
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.41
LogP ≤ 52.18
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'}

Analyze 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88558742) is 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCOc1c(I)c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c1C(=O)OC.
What is the InChIKey of 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is ZEVACRRCGPNGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IO11S2/c1-3-6-29-16-14(17(19)26-2)12(27-7-4-9-30(20,21)22)11-13(15(16)18)28-8-5-10-31(23,24)25/h11H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25).
What are the key properties of 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 596.41 g/mol, XLogP of 2.18, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-iodo-2-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88558742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).