2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid

C15H10F2I2O8S2 — CID 172504800

IUPAC2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C1OC2(CC3SC2CC3OC(=O)C(F)(F)S(=O)(=O)O)Oc2cc(I)c(I)cc21
InChIInChI=1S/C15H10F2I2O8S2/c16-15(17,29(22,23)24)13(21)25-9-3-11-14(4-10(9)28-11)26-8-2-7(19)6(18)1-5(8)12(20)27-14/h1-2,9-11H,3-4H2,(H,22,23,24)
InChIKeyBGSCTIHVZOALRV-UHFFFAOYSA-N
MW674.17 g/mol
LogP2.81
Rot. Bonds3

About 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid

2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 172504800) has the molecular formula C15H10F2I2O8S2 and a molecular weight of 674.17 g/mol. Its IUPAC name is 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID172504800
Molecular FormulaC15H10F2I2O8S2
Molecular Weight674.17 g/mol
Exact Mass673.79
IUPAC Name2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C1OC2(CC3SC2CC3OC(=O)C(F)(F)S(=O)(=O)O)Oc2cc(I)c(I)cc21
InChIInChI=1S/C15H10F2I2O8S2/c16-15(17,29(22,23)24)13(21)25-9-3-11-14(4-10(9)28-11)26-8-2-7(19)6(18)1-5(8)12(20)27-14/h1-2,9-11H,3-4H2,(H,22,23,24)
InChIKeyBGSCTIHVZOALRV-UHFFFAOYSA-N
XLogP2.81
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
CID 172504867
1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate
CID 172504941
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
CID 155152408
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
CID 172504967
1,1-difluoro-2-(4-hydroxy-3,5-diiodophenoxy)-2-oxoethanesulfonic acid
CID 174250302
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
1,1,2,2-tetrafluoro-4-(5,6,7,8-tetraiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
CID 172504913
1,1-difluoro-2-[(7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl)oxy]-2-oxoethanesulfonic acid
CID 147186054
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
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid (CID 172504800) is 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid is O=C1OC2(CC3SC2CC3OC(=O)C(F)(F)S(=O)(=O)O)Oc2cc(I)c(I)cc21.
What is the InChIKey of 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is BGSCTIHVZOALRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2I2O8S2/c16-15(17,29(22,23)24)13(21)25-9-3-11-14(4-10(9)28-11)26-8-2-7(19)6(18)1-5(8)12(20)27-14/h1-2,9-11H,3-4H2,(H,22,23,24).
What are the key properties of 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 674.17 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-thiabicyclo[2.2.1]heptane]-2'-yl)oxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 172504800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).