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

C18H13F5O10S — CID 156681631

IUPAC2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
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)
InChIKeyWPXVZHQOOUAMLE-UHFFFAOYSA-N
MW516.35 g/mol
LogP1.11
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-sulfonic acid

2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 156681631) has the molecular formula C18H13F5O10S and a molecular weight of 516.35 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-sulfonic acid.

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-sulfonic acid
PubChem CID156681631
Molecular FormulaC18H13F5O10S
Molecular Weight516.35 g/mol
Exact Mass516.01
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-sulfonic acid
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)
InChIKeyWPXVZHQOOUAMLE-UHFFFAOYSA-N
XLogP1.11
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 51.11
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 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
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-sulfonic acid (CID 156681631) 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-sulfonic acid.
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-sulfonic acid?
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-sulfonic acid 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-sulfonic acid?
The InChIKey is WPXVZHQOOUAMLE-UHFFFAOYSA-N. 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).
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-sulfonic acid?
2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 516.35 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-sulfonic acid is sourced from PubChem (CID 156681631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).