1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate

C15H6F2I3O7S- — CID 140828235

IUPAC1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate
SMILESO=C(Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H7F2I3O7S/c16-15(17,28(23,24)25)14(22)27-9-3-1-8(2-4-9)26-13(21)10-5-7(18)6-11(19)12(10)20/h1-6H,(H,23,24,25)/p-1
InChIKeyXERCHCGZMZHFJB-UHFFFAOYSA-M
MW748.98 g/mol
LogP3.76
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate (PubChem CID 140828235) has the molecular formula C15H6F2I3O7S- and a molecular weight of 748.98 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate
PubChem CID140828235
Molecular FormulaC15H6F2I3O7S-
Molecular Weight748.98 g/mol
Exact Mass748.69
IUPAC Name1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate
SMILESO=C(Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H7F2I3O7S/c16-15(17,28(23,24)25)14(22)27-9-3-1-8(2-4-9)26-13(21)10-5-7(18)6-11(19)12(10)20/h1-6H,(H,23,24,25)/p-1
InChIKeyXERCHCGZMZHFJB-UHFFFAOYSA-M
XLogP3.76
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.98
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate 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-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate (CID 140828235) is 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate is O=C(Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate?
The InChIKey is XERCHCGZMZHFJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H7F2I3O7S/c16-15(17,28(23,24)25)14(22)27-9-3-1-8(2-4-9)26-13(21)10-5-7(18)6-11(19)12(10)20/h1-6H,(H,23,24,25)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate?
1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate has a molecular weight of 748.98 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate is sourced from PubChem (CID 140828235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).