1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid

C12H10F5IO4S — CID 170225284

IUPAC1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid
SMILESC=C(C)c1cc(I)cc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C12H10F5IO4S/c1-6(2)7-3-8(18)5-9(4-7)22-10(11(13,14)15)12(16,17)23(19,20)21/h3-5,10H,1H2,2H3,(H,19,20,21)
InChIKeyCIEIONGFMHWRIG-UHFFFAOYSA-N
MW472.17 g/mol
LogP4.11
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid (PubChem CID 170225284) has the molecular formula C12H10F5IO4S and a molecular weight of 472.17 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid
PubChem CID170225284
Molecular FormulaC12H10F5IO4S
Molecular Weight472.17 g/mol
Exact Mass471.93
IUPAC Name1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid
SMILESC=C(C)c1cc(I)cc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C12H10F5IO4S/c1-6(2)7-3-8(18)5-9(4-7)22-10(11(13,14)15)12(16,17)23(19,20)21/h3-5,10H,1H2,2H3,(H,19,20,21)
InChIKeyCIEIONGFMHWRIG-UHFFFAOYSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.17
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid (CID 170225284) is 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid is C=C(C)c1cc(I)cc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid?
The InChIKey is CIEIONGFMHWRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5IO4S/c1-6(2)7-3-8(18)5-9(4-7)22-10(11(13,14)15)12(16,17)23(19,20)21/h3-5,10H,1H2,2H3,(H,19,20,21).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid has a molecular weight of 472.17 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 170225284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).