1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid

C18H16F3I3O8S — CID 172505281

IUPAC1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C1OC2(CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)CC2)Oc2c(I)cc(I)c(I)c21
InChIInChI=1S/C18H16F3I3O8S/c19-11(18(20,21)33(27,28)29)3-6-30-15(25)8-1-4-17(5-2-8)31-14-10(23)7-9(22)13(24)12(14)16(26)32-17/h7-8,11H,1-6H2,(H,27,28,29)
InChIKeyZSTFNLDJSBWFER-UHFFFAOYSA-N
MW830.09 g/mol
LogP4.69
Rot. Bonds6

About 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid

1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 172505281) has the molecular formula C18H16F3I3O8S and a molecular weight of 830.09 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
PubChem CID172505281
Molecular FormulaC18H16F3I3O8S
Molecular Weight830.09 g/mol
Exact Mass829.77
IUPAC Name1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
SMILESO=C1OC2(CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)CC2)Oc2c(I)cc(I)c(I)c21
InChIInChI=1S/C18H16F3I3O8S/c19-11(18(20,21)33(27,28)29)3-6-30-15(25)8-1-4-17(5-2-8)31-14-10(23)7-9(22)13(24)12(14)16(26)32-17/h7-8,11H,1-6H2,(H,27,28,29)
InChIKeyZSTFNLDJSBWFER-UHFFFAOYSA-N
XLogP4.69
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.09
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid (CID 172505281) is 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid is O=C1OC2(CCC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)CC2)Oc2c(I)cc(I)c(I)c21.
What is the InChIKey of 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
The InChIKey is ZSTFNLDJSBWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3I3O8S/c19-11(18(20,21)33(27,28)29)3-6-30-15(25)8-1-4-17(5-2-8)31-14-10(23)7-9(22)13(24)12(14)16(26)32-17/h7-8,11H,1-6H2,(H,27,28,29).
What are the key properties of 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid?
1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 830.09 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 172505281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).