1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate

C18H12F4I3O9S- — CID 172505108

IUPAC1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
SMILESO=C1OC2(CC3OC2CC3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])Oc2c(I)cc(I)c(I)c21
InChIInChI=1S/C18H13F4I3O9S/c19-17(20,18(21,22)35(28,29)30)1-2-31-14(26)6-3-10-16(5-9(6)32-10)33-13-8(24)4-7(23)12(25)11(13)15(27)34-16/h4,6,9-10H,1-3,5H2,(H,28,29,30)/p-1
InChIKeyMJQYHMRWWBVHOQ-UHFFFAOYSA-M
MW861.06 g/mol
LogP3.63
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate (PubChem CID 172505108) has the molecular formula C18H12F4I3O9S- and a molecular weight of 861.06 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
PubChem CID172505108
Molecular FormulaC18H12F4I3O9S-
Molecular Weight861.06 g/mol
Exact Mass860.73
IUPAC Name1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate
SMILESO=C1OC2(CC3OC2CC3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])Oc2c(I)cc(I)c(I)c21
InChIInChI=1S/C18H13F4I3O9S/c19-17(20,18(21,22)35(28,29)30)1-2-31-14(26)6-3-10-16(5-9(6)32-10)33-13-8(24)4-7(23)12(25)11(13)15(27)34-16/h4,6,9-10H,1-3,5H2,(H,28,29,30)/p-1
InChIKeyMJQYHMRWWBVHOQ-UHFFFAOYSA-M
XLogP3.63
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500861.06
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate (CID 172505108) is 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate is O=C1OC2(CC3OC2CC3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])Oc2c(I)cc(I)c(I)c21.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?
The InChIKey is MJQYHMRWWBVHOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F4I3O9S/c19-17(20,18(21,22)35(28,29)30)1-2-31-14(26)6-3-10-16(5-9(6)32-10)33-13-8(24)4-7(23)12(25)11(13)15(27)34-16/h4,6,9-10H,1-3,5H2,(H,28,29,30)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate has a molecular weight of 861.06 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,5'-7-oxabicyclo[2.2.1]heptane]-2'-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 172505108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).