1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid

C21H13F2I3O7S — CID 134237570

IUPAC1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H13F2I3O7S/c1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26/h2-10H,1H3,(H,29,30,31)
InChIKeyGQBSWWQJUXNTFJ-UHFFFAOYSA-N
MW828.10 g/mol
LogP5.90
Rot. Bonds6

About 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237570) has the molecular formula C21H13F2I3O7S and a molecular weight of 828.10 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
PubChem CID134237570
Molecular FormulaC21H13F2I3O7S
Molecular Weight828.10 g/mol
Exact Mass827.75
IUPAC Name1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H13F2I3O7S/c1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26/h2-10H,1H3,(H,29,30,31)
InChIKeyGQBSWWQJUXNTFJ-UHFFFAOYSA-N
XLogP5.90
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.10
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-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 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid (CID 134237570) is 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid is CC(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is GQBSWWQJUXNTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2I3O7S/c1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26/h2-10H,1H3,(H,29,30,31).
What are the key properties of 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 828.10 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).