2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C21H17F5I2O8S — CID 172504858

IUPAC2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C1OC2(Oc3c(I)cc(I)cc31)C1CC3CC2CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C1
InChIInChI=1S/C21H17F5I2O8S/c22-20(23,24)16(21(25,26)37(31,32)33)34-17(30)18-5-8-1-9(6-18)19(10(2-8)7-18)35-14-12(15(29)36-19)3-11(27)4-13(14)28/h3-4,8-10,16H,1-2,5-7H2,(H,31,32,33)
InChIKeyBVEBPICCHCBHRD-UHFFFAOYSA-N
MW778.22 g/mol
LogP4.92
Rot. Bonds4

About 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 172504858) has the molecular formula C21H17F5I2O8S and a molecular weight of 778.22 g/mol. Its IUPAC name is 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID172504858
Molecular FormulaC21H17F5I2O8S
Molecular Weight778.22 g/mol
Exact Mass777.87
IUPAC Name2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C1OC2(Oc3c(I)cc(I)cc31)C1CC3CC2CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C1
InChIInChI=1S/C21H17F5I2O8S/c22-20(23,24)16(21(25,26)37(31,32)33)34-17(30)18-5-8-1-9(6-18)19(10(2-8)7-18)35-14-12(15(29)36-19)3-11(27)4-13(14)28/h3-4,8-10,16H,1-2,5-7H2,(H,31,32,33)
InChIKeyBVEBPICCHCBHRD-UHFFFAOYSA-N
XLogP4.92
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.22
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 172504858) is 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C1OC2(Oc3c(I)cc(I)cc31)C1CC3CC2CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C1.
What is the InChIKey of 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is BVEBPICCHCBHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5I2O8S/c22-20(23,24)16(21(25,26)37(31,32)33)34-17(30)18-5-8-1-9(6-18)19(10(2-8)7-18)35-14-12(15(29)36-19)3-11(27)4-13(14)28/h3-4,8-10,16H,1-2,5-7H2,(H,31,32,33).
What are the key properties of 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 778.22 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 172504858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).