1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate

C17H10F2I3O9S- — CID 162472039

IUPAC1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C13
InChIInChI=1S/C17H11F2I3O9S/c18-17(19,32(26,27)28)16(25)31-12-6-3-5-9(14(23)29-11(5)12)10(6)15(24)30-13-7(21)1-4(20)2-8(13)22/h1-2,5-6,9-12H,3H2,(H,26,27,28)/p-1
InChIKeyQJYBHQAWKRMKIH-UHFFFAOYSA-M
MW809.03 g/mol
LogP2.26
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate (PubChem CID 162472039) has the molecular formula C17H10F2I3O9S- and a molecular weight of 809.03 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate
PubChem CID162472039
Molecular FormulaC17H10F2I3O9S-
Molecular Weight809.03 g/mol
Exact Mass808.72
IUPAC Name1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C13
InChIInChI=1S/C17H11F2I3O9S/c18-17(19,32(26,27)28)16(25)31-12-6-3-5-9(14(23)29-11(5)12)10(6)15(24)30-13-7(21)1-4(20)2-8(13)22/h1-2,5-6,9-12H,3H2,(H,26,27,28)/p-1
InChIKeyQJYBHQAWKRMKIH-UHFFFAOYSA-M
XLogP2.26
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.03
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-Fluorophenyl)iodanuidylphenoxy]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 59503269
[3-(Trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 68211722
(4-Fluorophenyl)-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]phenyl]iodanium
CID 89022173
3,3,3-Trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonic acid
CID 132267715
3,3,3-Trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 132267873
3,3,3-Trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyphenyl]methoxymethoxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 138553850
3,3,3-Trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140828246
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-Difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetic acid
CID 156491016
2,2-Difluoro-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetate
CID 162451063
2-[[5,5-Dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 162472033
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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate (CID 162472039) is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate is O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C13.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate?
The InChIKey is QJYBHQAWKRMKIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F2I3O9S/c18-17(19,32(26,27)28)16(25)31-12-6-3-5-9(14(23)29-11(5)12)10(6)15(24)30-13-7(21)1-4(20)2-8(13)22/h1-2,5-6,9-12H,3H2,(H,26,27,28)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate?
1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate has a molecular weight of 809.03 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate is sourced from PubChem (CID 162472039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).