1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

C18H13F2I3O10S — CID 158215857

IUPAC1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H13F2I3O10S/c1-4(18(19,20)34(27,28)29)30-16(25)8-9-12-14(33-17(9)26)13(11(8)31-12)32-15(24)6-2-5(21)3-7(22)10(6)23/h2-4,8-9,11-14H,1H3,(H,27,28,29)
InChIKeyDQGDYVZWBPWYBR-UHFFFAOYSA-N
MW840.07 g/mol
LogP2.38
Rot. Bonds6

About 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 158215857) has the molecular formula C18H13F2I3O10S and a molecular weight of 840.07 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
PubChem CID158215857
Molecular FormulaC18H13F2I3O10S
Molecular Weight840.07 g/mol
Exact Mass839.73
IUPAC Name1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H13F2I3O10S/c1-4(18(19,20)34(27,28)29)30-16(25)8-9-12-14(33-17(9)26)13(11(8)31-12)32-15(24)6-2-5(21)3-7(22)10(6)23/h2-4,8-9,11-14H,1H3,(H,27,28,29)
InChIKeyDQGDYVZWBPWYBR-UHFFFAOYSA-N
XLogP2.38
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.07
LogP ≤ 52.38
H-Bond Donors ≤ 51
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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-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 158215857) is 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is CC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is DQGDYVZWBPWYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2I3O10S/c1-4(18(19,20)34(27,28)29)30-16(25)8-9-12-14(33-17(9)26)13(11(8)31-12)32-15(24)6-2-5(21)3-7(22)10(6)23/h2-4,8-9,11-14H,1H3,(H,27,28,29).
What are the key properties of 1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 840.07 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 158215857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).