1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid

C15H13F2IO8S — CID 172504867

IUPAC1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
SMILESO=C1OC2(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC2)Oc2c(I)cccc21
InChIInChI=1S/C15H13F2IO8S/c16-15(17,27(21,22)23)13(20)24-8-4-6-14(7-5-8)25-11-9(12(19)26-14)2-1-3-10(11)18/h1-3,8H,4-7H2,(H,21,22,23)
InChIKeyLRJCDUAOVVQCGF-UHFFFAOYSA-N
MW518.23 g/mol
LogP2.50
Rot. Bonds3

About 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid (PubChem CID 172504867) has the molecular formula C15H13F2IO8S and a molecular weight of 518.23 g/mol. Its IUPAC name is 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
PubChem CID172504867
Molecular FormulaC15H13F2IO8S
Molecular Weight518.23 g/mol
Exact Mass517.93
IUPAC Name1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
SMILESO=C1OC2(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC2)Oc2c(I)cccc21
InChIInChI=1S/C15H13F2IO8S/c16-15(17,27(21,22)23)13(20)24-8-4-6-14(7-5-8)25-11-9(12(19)26-14)2-1-3-10(11)18/h1-3,8H,4-7H2,(H,21,22,23)
InChIKeyLRJCDUAOVVQCGF-UHFFFAOYSA-N
XLogP2.50
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.23
LogP ≤ 52.50
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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Related Compounds

1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
CID 89393960
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
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-oxo-2-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]oxyethanesulfonic acid
CID 89040641
1,1,2,2-tetrafluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 172505003
1,1-difluoro-2-[(1-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)oxy]-2-oxoethanesulfonic acid
CID 88927312
1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate
CID 162472038
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
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
1,1,1,3,3,3-hexafluoro-2-(4-hydroxycyclohexyl)oxycarbonylpropane-2-sulfonic acid
CID 89394832

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid (CID 172504867) is 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid is O=C1OC2(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC2)Oc2c(I)cccc21.
What is the InChIKey of 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
The InChIKey is LRJCDUAOVVQCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2IO8S/c16-15(17,27(21,22)23)13(20)24-8-4-6-14(7-5-8)25-11-9(12(19)26-14)2-1-3-10(11)18/h1-3,8H,4-7H2,(H,21,22,23).
What are the key properties of 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid has a molecular weight of 518.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(8-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 172504867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).