1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate

C15H10F2IO9S- — CID 172504941

IUPAC1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate
SMILESO=C1OC2(CC3OC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])Oc2cccc(I)c21
InChIInChI=1S/C15H11F2IO9S/c16-15(17,28(21,22)23)13(20)25-8-4-10-14(5-9(8)24-10)26-7-3-1-2-6(18)11(7)12(19)27-14/h1-3,8-10H,4-5H2,(H,21,22,23)/p-1
InChIKeyNESUZESVDYBTFO-UHFFFAOYSA-M
MW531.20 g/mol
LogP1.15
Rot. Bonds3

About 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate

1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate (PubChem CID 172504941) has the molecular formula C15H10F2IO9S- and a molecular weight of 531.20 g/mol. Its IUPAC name is 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate
PubChem CID172504941
Molecular FormulaC15H10F2IO9S-
Molecular Weight531.20 g/mol
Exact Mass530.91
IUPAC Name1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate
SMILESO=C1OC2(CC3OC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])Oc2cccc(I)c21
InChIInChI=1S/C15H11F2IO9S/c16-15(17,28(21,22)23)13(20)25-8-4-10-14(5-9(8)24-10)26-7-3-1-2-6(18)11(7)12(19)27-14/h1-3,8-10H,4-5H2,(H,21,22,23)/p-1
InChIKeyNESUZESVDYBTFO-UHFFFAOYSA-M
XLogP1.15
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate?
The IUPAC name of 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) is 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate is O=C1OC2(CC3OC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])Oc2cccc(I)c21.
What is the InChIKey of 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate?
The InChIKey is NESUZESVDYBTFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11F2IO9S/c16-15(17,28(21,22)23)13(20)25-8-4-10-14(5-9(8)24-10)26-7-3-1-2-6(18)11(7)12(19)27-14/h1-3,8-10H,4-5H2,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate?
1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate has a molecular weight of 531.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(5-iodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-yl)oxy-2-oxoethanesulfonate is sourced from PubChem (CID 172504941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).