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

C18H12F5O10S- — CID 156681630

IUPAC2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C18H13F5O10S/c19-17(20,21)16(18(22,23)34(27,28)29)33-15(26)8-7-9-12(32-14(7)25)11(10(8)30-9)31-13(24)6-4-2-1-3-5-6/h1-5,7-12,16H,(H,27,28,29)/p-1
InChIKeyWPXVZHQOOUAMLE-UHFFFAOYSA-M
MW515.34 g/mol
LogP0.76
Rot. Bonds6

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

2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 156681630) has the molecular formula C18H12F5O10S- and a molecular weight of 515.34 g/mol. Its IUPAC name is 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID156681630
Molecular FormulaC18H12F5O10S-
Molecular Weight515.34 g/mol
Exact Mass515.01
IUPAC Name2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C18H13F5O10S/c19-17(20,21)16(18(22,23)34(27,28)29)33-15(26)8-7-9-12(32-14(7)25)11(10(8)30-9)31-13(24)6-4-2-1-3-5-6/h1-5,7-12,16H,(H,27,28,29)/p-1
InChIKeyWPXVZHQOOUAMLE-UHFFFAOYSA-M
XLogP0.76
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 50.76
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 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 156681630) is 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is WPXVZHQOOUAMLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F5O10S/c19-17(20,21)16(18(22,23)34(27,28)29)33-15(26)8-7-9-12(32-14(7)25)11(10(8)30-9)31-13(24)6-4-2-1-3-5-6/h1-5,7-12,16H,(H,27,28,29)/p-1.
What are the key properties of 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 515.34 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 156681630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).