1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid

C13H7F5I4O5S — CID 170225256

IUPAC1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
SMILESC=C(C)c1c(I)c(I)c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c(I)c1I
InChIInChI=1S/C13H7F5I4O5S/c1-3(2)4-6(19)8(21)5(9(22)7(4)20)10(23)27-11(12(14,15)16)13(17,18)28(24,25)26/h11H,1H2,2H3,(H,24,25,26)
InChIKeyKDLGGTNGFVFDQW-UHFFFAOYSA-N
MW877.87 g/mol
LogP5.71
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 170225256) has the molecular formula C13H7F5I4O5S and a molecular weight of 877.87 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID170225256
Molecular FormulaC13H7F5I4O5S
Molecular Weight877.87 g/mol
Exact Mass877.61
IUPAC Name1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
SMILESC=C(C)c1c(I)c(I)c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c(I)c1I
InChIInChI=1S/C13H7F5I4O5S/c1-3(2)4-6(19)8(21)5(9(22)7(4)20)10(23)27-11(12(14,15)16)13(17,18)28(24,25)26/h11H,1H2,2H3,(H,24,25,26)
InChIKeyKDLGGTNGFVFDQW-UHFFFAOYSA-N
XLogP5.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.87
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid (CID 170225256) is 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid is C=C(C)c1c(I)c(I)c(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c(I)c1I.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is KDLGGTNGFVFDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5I4O5S/c1-3(2)4-6(19)8(21)5(9(22)7(4)20)10(23)27-11(12(14,15)16)13(17,18)28(24,25)26/h11H,1H2,2H3,(H,24,25,26).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 877.87 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 170225256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).