2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C15H16F5O7S- — CID 140753326

IUPAC2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(=O)OC1C2CCC3C2CC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C15H17F5O7S/c1-5(21)26-11-7-3-2-6-8(7)4-9(11)10(6)12(22)27-13(14(16,17)18)15(19,20)28(23,24)25/h6-11,13H,2-4H2,1H3,(H,23,24,25)/p-1
InChIKeySDQZPJHHAYNKHZ-UHFFFAOYSA-M
MW435.34 g/mol
LogP1.82
Rot. Bonds5

About 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 140753326) has the molecular formula C15H16F5O7S- and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID140753326
Molecular FormulaC15H16F5O7S-
Molecular Weight435.34 g/mol
Exact Mass435.05
IUPAC Name2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(=O)OC1C2CCC3C2CC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C15H17F5O7S/c1-5(21)26-11-7-3-2-6-8(7)4-9(11)10(6)12(22)27-13(14(16,17)18)15(19,20)28(23,24)25/h6-11,13H,2-4H2,1H3,(H,23,24,25)/p-1
InChIKeySDQZPJHHAYNKHZ-UHFFFAOYSA-M
XLogP1.82
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 140753326) is 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is CC(=O)OC1C2CCC3C2CC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is SDQZPJHHAYNKHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F5O7S/c1-5(21)26-11-7-3-2-6-8(7)4-9(11)10(6)12(22)27-13(14(16,17)18)15(19,20)28(23,24)25/h6-11,13H,2-4H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 435.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-acetyloxytricyclo[4.2.1.03,7]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 140753326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).