2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C15H21F5O5S — CID 89393189

IUPAC2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC1CC2CCCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H21F5O5S/c1-2-9-6-8-4-3-5-10(7-8)11(9)12(21)25-13(14(16,17)18)15(19,20)26(22,23)24/h8-11,13H,2-7H2,1H3,(H,22,23,24)
InChIKeySWKCSMZQPSXVKN-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.79
Rot. Bonds5

About 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 89393189) has the molecular formula C15H21F5O5S and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID89393189
Molecular FormulaC15H21F5O5S
Molecular Weight408.39 g/mol
Exact Mass408.10
IUPAC Name2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC1CC2CCCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H21F5O5S/c1-2-9-6-8-4-3-5-10(7-8)11(9)12(21)25-13(14(16,17)18)15(19,20)26(22,23)24/h8-11,13H,2-7H2,1H3,(H,22,23,24)
InChIKeySWKCSMZQPSXVKN-UHFFFAOYSA-N
XLogP3.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 89393189) is 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CCC1CC2CCCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is SWKCSMZQPSXVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F5O5S/c1-2-9-6-8-4-3-5-10(7-8)11(9)12(21)25-13(14(16,17)18)15(19,20)26(22,23)24/h8-11,13H,2-7H2,1H3,(H,22,23,24).
What are the key properties of 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 408.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 89393189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).