2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

C17H13Br3O10S — CID 156666259

IUPAC2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)O)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C17H13Br3O10S/c18-5-3-6(10(20)7(19)4-5)15(21)29-13-11-8(16(22)27-1-2-31(24,25)26)9-12(28-11)14(13)30-17(9)23/h3-4,8-9,11-14H,1-2H2,(H,24,25,26)
InChIKeyVBBGTIQHNDCBON-UHFFFAOYSA-N
MW649.06 g/mol
LogP1.87
Rot. Bonds6

About 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (PubChem CID 156666259) has the molecular formula C17H13Br3O10S and a molecular weight of 649.06 g/mol. Its IUPAC name is 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
PubChem CID156666259
Molecular FormulaC17H13Br3O10S
Molecular Weight649.06 g/mol
Exact Mass645.78
IUPAC Name2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)O)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C17H13Br3O10S/c18-5-3-6(10(20)7(19)4-5)15(21)29-13-11-8(16(22)27-1-2-31(24,25)26)9-12(28-11)14(13)30-17(9)23/h3-4,8-9,11-14H,1-2H2,(H,24,25,26)
InChIKeyVBBGTIQHNDCBON-UHFFFAOYSA-N
XLogP1.87
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.06
LogP ≤ 51.87
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (CID 156666259) is 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)O)c1cc(Br)cc(Br)c1Br.
What is the InChIKey of 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
The InChIKey is VBBGTIQHNDCBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br3O10S/c18-5-3-6(10(20)7(19)4-5)15(21)29-13-11-8(16(22)27-1-2-31(24,25)26)9-12(28-11)14(13)30-17(9)23/h3-4,8-9,11-14H,1-2H2,(H,24,25,26).
What are the key properties of 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?
2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid has a molecular weight of 649.06 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-2-(2,3,5-tribromobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 156666259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).