2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate

C19H15F2I2O8S- — CID 172504967

IUPAC2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C1OC2(Oc3c1ccc(I)c3I)C1CC3CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1
InChIInChI=1S/C19H16F2I2O8S/c20-19(21,32(26,27)28)16(25)31-17-5-8-3-9(6-17)18(10(4-8)7-17)29-14-11(15(24)30-18)1-2-12(22)13(14)23/h1-2,8-10H,3-7H2,(H,26,27,28)/p-1
InChIKeyJVGYBZVQMUXLBK-UHFFFAOYSA-M
MW695.19 g/mol
LogP3.40
Rot. Bonds3

About 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate

2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 172504967) has the molecular formula C19H15F2I2O8S- and a molecular weight of 695.19 g/mol. Its IUPAC name is 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
PubChem CID172504967
Molecular FormulaC19H15F2I2O8S-
Molecular Weight695.19 g/mol
Exact Mass694.86
IUPAC Name2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C1OC2(Oc3c1ccc(I)c3I)C1CC3CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1
InChIInChI=1S/C19H16F2I2O8S/c20-19(21,32(26,27)28)16(25)31-17-5-8-3-9(6-17)18(10(4-8)7-17)29-14-11(15(24)30-18)1-2-12(22)13(14)23/h1-2,8-10H,3-7H2,(H,26,27,28)/p-1
InChIKeyJVGYBZVQMUXLBK-UHFFFAOYSA-M
XLogP3.40
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate (CID 172504967) is 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate is O=C1OC2(Oc3c1ccc(I)c3I)C1CC3CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1.
What is the InChIKey of 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is JVGYBZVQMUXLBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F2I2O8S/c20-19(21,32(26,27)28)16(25)31-17-5-8-3-9(6-17)18(10(4-8)7-17)29-14-11(15(24)30-18)1-2-12(22)13(14)23/h1-2,8-10H,3-7H2,(H,26,27,28)/p-1.
What are the key properties of 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 695.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 172504967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).