1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate

C19H16F2I3O7S- — CID 140828248

IUPAC1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate
SMILESO=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C19H17F2I3O7S/c20-19(21,32(27,28)29)18(26)31-16-9-1-7-2-10(16)4-8(3-9)15(7)30-17(25)12-5-11(22)6-13(23)14(12)24/h5-10,15-16H,1-4H2,(H,27,28,29)/p-1
InChIKeyXDXLMGNFMGDGIO-UHFFFAOYSA-M
MW807.10 g/mol
LogP4.14
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate (PubChem CID 140828248) has the molecular formula C19H16F2I3O7S- and a molecular weight of 807.10 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate
PubChem CID140828248
Molecular FormulaC19H16F2I3O7S-
Molecular Weight807.10 g/mol
Exact Mass806.77
IUPAC Name1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate
SMILESO=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C19H17F2I3O7S/c20-19(21,32(27,28)29)18(26)31-16-9-1-7-2-10(16)4-8(3-9)15(7)30-17(25)12-5-11(22)6-13(23)14(12)24/h5-10,15-16H,1-4H2,(H,27,28,29)/p-1
InChIKeyXDXLMGNFMGDGIO-UHFFFAOYSA-M
XLogP4.14
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.10
LogP ≤ 54.14
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate (CID 140828248) is 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate is O=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate?
The InChIKey is XDXLMGNFMGDGIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F2I3O7S/c20-19(21,32(27,28)29)18(26)31-16-9-1-7-2-10(16)4-8(3-9)15(7)30-17(25)12-5-11(22)6-13(23)14(12)24/h5-10,15-16H,1-4H2,(H,27,28,29)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate?
1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate has a molecular weight of 807.10 g/mol, XLogP of 4.14, 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-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate is sourced from PubChem (CID 140828248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).