1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

C18H12F2I3O9S- — CID 162472035

IUPAC1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C18H13F2I3O9S/c19-18(20,33(27,28)29)4-30-16(25)10-6-3-7-11(10)17(26)32-14(7)13(6)31-15(24)8-1-5(21)2-9(22)12(8)23/h1-2,6-7,10-11,13-14H,3-4H2,(H,27,28,29)/p-1
InChIKeyGYVGVRDAGRNGCZ-UHFFFAOYSA-M
MW823.06 g/mol
LogP2.51
Rot. Bonds6

About 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (PubChem CID 162472035) has the molecular formula C18H12F2I3O9S- and a molecular weight of 823.06 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
PubChem CID162472035
Molecular FormulaC18H12F2I3O9S-
Molecular Weight823.06 g/mol
Exact Mass822.73
IUPAC Name1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C18H13F2I3O9S/c19-18(20,33(27,28)29)4-30-16(25)10-6-3-7-11(10)17(26)32-14(7)13(6)31-15(24)8-1-5(21)2-9(22)12(8)23/h1-2,6-7,10-11,13-14H,3-4H2,(H,27,28,29)/p-1
InChIKeyGYVGVRDAGRNGCZ-UHFFFAOYSA-M
XLogP2.51
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.06
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate with MolForge

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Related Compounds

[4-(Trifluoromethyl)phenyl]methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 68211734
3,3,3-Trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 132267718
3,3,3-Trifluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonic acid
CID 132267745
3,3,3-Trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 132267746
3,3,3-Trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 132267748
2-[5,5-Dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267749
1,1-Difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
CID 132267889
1,1-Difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
[5-Oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate
CID 153287426
2,3,5,6-Tetrafluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 153471678
2-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 156357629
3-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 156357630

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (CID 162472035) is 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?
The InChIKey is GYVGVRDAGRNGCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F2I3O9S/c19-18(20,33(27,28)29)4-30-16(25)10-6-3-7-11(10)17(26)32-14(7)13(6)31-15(24)8-1-5(21)2-9(22)12(8)23/h1-2,6-7,10-11,13-14H,3-4H2,(H,27,28,29)/p-1.
What are the key properties of 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?
1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate has a molecular weight of 823.06 g/mol, XLogP of 2.51, 6 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-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 162472035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).