4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid

C19H17F3I2O8S — CID 172504874

IUPAC4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESO=C1OC2(CC3CC2CC3C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)Oc2c(I)cc(I)cc21
InChIInChI=1S/C19H17F3I2O8S/c20-14(19(21,22)33(27,28)29)1-2-30-16(25)11-4-9-3-8(11)7-18(9)31-15-12(17(26)32-18)5-10(23)6-13(15)24/h5-6,8-9,11,14H,1-4,7H2,(H,27,28,29)
InChIKeyZYHNAAMPVKTUHT-UHFFFAOYSA-N
MW716.21 g/mol
LogP3.94
Rot. Bonds6

About 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 172504874) has the molecular formula C19H17F3I2O8S and a molecular weight of 716.21 g/mol. Its IUPAC name is 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID172504874
Molecular FormulaC19H17F3I2O8S
Molecular Weight716.21 g/mol
Exact Mass715.87
IUPAC Name4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
SMILESO=C1OC2(CC3CC2CC3C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)Oc2c(I)cc(I)cc21
InChIInChI=1S/C19H17F3I2O8S/c20-14(19(21,22)33(27,28)29)1-2-30-16(25)11-4-9-3-8(11)7-18(9)31-15-12(17(26)32-18)5-10(23)6-13(15)24/h5-6,8-9,11,14H,1-4,7H2,(H,27,28,29)
InChIKeyZYHNAAMPVKTUHT-UHFFFAOYSA-N
XLogP3.94
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.21
LogP ≤ 53.94
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'}

Analyze 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 172504874) is 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid is O=C1OC2(CC3CC2CC3C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)Oc2c(I)cc(I)cc21.
What is the InChIKey of 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is ZYHNAAMPVKTUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3I2O8S/c20-14(19(21,22)33(27,28)29)1-2-30-16(25)11-4-9-3-8(11)7-18(9)31-15-12(17(26)32-18)5-10(23)6-13(15)24/h5-6,8-9,11,14H,1-4,7H2,(H,27,28,29).
What are the key properties of 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid?
4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 716.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-bicyclo[2.2.1]heptane]-2'-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 172504874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).