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

C17H13F2O10S- — CID 156681684

IUPAC2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C17H14F2O10S/c18-17(19,30(23,24)25)6-26-15(21)8-9-11-13(29-16(9)22)12(10(8)27-11)28-14(20)7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,23,24,25)/p-1
InChIKeyUJDRZAINILROOM-UHFFFAOYSA-M
MW447.34 g/mol
LogP-0.17
Rot. Bonds6

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

2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate (PubChem CID 156681684) has the molecular formula C17H13F2O10S- and a molecular weight of 447.34 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-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate
PubChem CID156681684
Molecular FormulaC17H13F2O10S-
Molecular Weight447.34 g/mol
Exact Mass447.02
IUPAC Name2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate
SMILESO=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C17H14F2O10S/c18-17(19,30(23,24)25)6-26-15(21)8-9-11-13(29-16(9)22)12(10(8)27-11)28-14(20)7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,23,24,25)/p-1
InChIKeyUJDRZAINILROOM-UHFFFAOYSA-M
XLogP-0.17
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 5-0.17
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 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate (CID 156681684) is 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate.
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-difluoroethanesulfonate?
The canonical SMILES for 2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCC(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-difluoroethanesulfonate?
The InChIKey is UJDRZAINILROOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F2O10S/c18-17(19,30(23,24)25)6-26-15(21)8-9-11-13(29-16(9)22)12(10(8)27-11)28-14(20)7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,23,24,25)/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-difluoroethanesulfonate?
2-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonate has a molecular weight of 447.34 g/mol, XLogP of -0.17, 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-difluoroethanesulfonate is sourced from PubChem (CID 156681684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).