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

C18H14F3O10S- — CID 156681645

IUPAC3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate
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)/p-1
InChIKeyBDICDNIEAKLZED-UHFFFAOYSA-M
MW479.36 g/mol
LogP0.17
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-sulfonate

3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 156681645) has the molecular formula C18H14F3O10S- and a molecular weight of 479.36 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-sulfonate.

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-sulfonate
PubChem CID156681645
Molecular FormulaC18H14F3O10S-
Molecular Weight479.36 g/mol
Exact Mass479.03
IUPAC Name3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate
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)/p-1
InChIKeyBDICDNIEAKLZED-UHFFFAOYSA-M
XLogP0.17
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-sulfonate?
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-sulfonate (CID 156681645) is 3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is BDICDNIEAKLZED-UHFFFAOYSA-M. 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)/p-1.
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-sulfonate?
3-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 479.36 g/mol, XLogP of 0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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-sulfonate is sourced from PubChem (CID 156681645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).