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

C18H15F3O10S — CID 156681646

IUPAC3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C18H15F3O10S/c19-8(18(20,21)32(25,26)27)6-28-16(23)9-10-12-14(31-17(10)24)13(11(9)29-12)30-15(22)7-4-2-1-3-5-7/h1-5,8-14H,6H2,(H,25,26,27)
InChIKeyBDICDNIEAKLZED-UHFFFAOYSA-N
MW480.37 g/mol
LogP0.51
Rot. Bonds7

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

3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 156681646) has the molecular formula C18H15F3O10S and a molecular weight of 480.37 g/mol. Its IUPAC name is 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID156681646
Molecular FormulaC18H15F3O10S
Molecular Weight480.37 g/mol
Exact Mass480.03
IUPAC Name3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C18H15F3O10S/c19-8(18(20,21)32(25,26)27)6-28-16(23)9-10-12-14(31-17(10)24)13(11(9)29-12)30-15(22)7-4-2-1-3-5-7/h1-5,8-14H,6H2,(H,25,26,27)
InChIKeyBDICDNIEAKLZED-UHFFFAOYSA-N
XLogP0.51
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid (CID 156681646) is 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)C(F)(F)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is BDICDNIEAKLZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O10S/c19-8(18(20,21)32(25,26)27)6-28-16(23)9-10-12-14(31-17(10)24)13(11(9)29-12)30-15(22)7-4-2-1-3-5-7/h1-5,8-14H,6H2,(H,25,26,27).
What are the key properties of 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid?
3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 480.37 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 156681646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).