1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate

C21H17F5I3O7S- — CID 140828228

IUPAC1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate
SMILESO=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C21H18F5I3O7S/c22-20(23,24)18(21(25,26)37(32,33)34)35-17(31)14-9-1-8-2-10(14)7-19(5-8,6-9)36-16(30)12-3-11(27)4-13(28)15(12)29/h3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34)/p-1
InChIKeyJQXFQMUFJCNKJX-UHFFFAOYSA-M
MW889.13 g/mol
LogP5.46
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 140828228) has the molecular formula C21H17F5I3O7S- and a molecular weight of 889.13 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate
PubChem CID140828228
Molecular FormulaC21H17F5I3O7S-
Molecular Weight889.13 g/mol
Exact Mass888.78
IUPAC Name1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate
SMILESO=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C21H18F5I3O7S/c22-20(23,24)18(21(25,26)37(32,33)34)35-17(31)14-9-1-8-2-10(14)7-19(5-8,6-9)36-16(30)12-3-11(27)4-13(28)15(12)29/h3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34)/p-1
InChIKeyJQXFQMUFJCNKJX-UHFFFAOYSA-M
XLogP5.46
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.13
LogP ≤ 55.46
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'}

Analyze 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate 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 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate (CID 140828228) is 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate is O=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate?
The InChIKey is JQXFQMUFJCNKJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18F5I3O7S/c22-20(23,24)18(21(25,26)37(32,33)34)35-17(31)14-9-1-8-2-10(14)7-19(5-8,6-9)36-16(30)12-3-11(27)4-13(28)15(12)29/h3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 889.13 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 140828228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).