4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C18H16F4I2O8S — CID 172505217

IUPAC4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2OC1CC21OCc2cc(I)cc(I)c2O1
InChIInChI=1S/C18H16F4I2O8S/c19-17(20,18(21,22)33(26,27)28)1-2-29-15(25)10-5-13-16(6-12(10)31-13)30-7-8-3-9(23)4-11(24)14(8)32-16/h3-4,10,12-13H,1-2,5-7H2,(H,26,27,28)
InChIKeyGIPLDWRHGFWDTB-UHFFFAOYSA-N
MW722.18 g/mol
LogP3.73
Rot. Bonds6

About 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 172505217) has the molecular formula C18H16F4I2O8S and a molecular weight of 722.18 g/mol. Its IUPAC name is 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID172505217
Molecular FormulaC18H16F4I2O8S
Molecular Weight722.18 g/mol
Exact Mass721.86
IUPAC Name4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2OC1CC21OCc2cc(I)cc(I)c2O1
InChIInChI=1S/C18H16F4I2O8S/c19-17(20,18(21,22)33(26,27)28)1-2-29-15(25)10-5-13-16(6-12(10)31-13)30-7-8-3-9(23)4-11(24)14(8)32-16/h3-4,10,12-13H,1-2,5-7H2,(H,26,27,28)
InChIKeyGIPLDWRHGFWDTB-UHFFFAOYSA-N
XLogP3.73
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 172505217) is 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1CC2OC1CC21OCc2cc(I)cc(I)c2O1.
What is the InChIKey of 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is GIPLDWRHGFWDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4I2O8S/c19-17(20,18(21,22)33(26,27)28)1-2-29-15(25)10-5-13-16(6-12(10)31-13)30-7-8-3-9(23)4-11(24)14(8)32-16/h3-4,10,12-13H,1-2,5-7H2,(H,26,27,28).
What are the key properties of 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 722.18 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-diiodospiro[4H-1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 172505217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).