1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid

C15H19F5O6S — CID 155070051

IUPAC1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C2)C1=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H19F5O6S/c16-14(17,18)13(15(19,20)27(23,24)25)26-11(21)5-4-10-7-8-2-1-3-9(6-8)12(10)22/h8-10,13H,1-7H2,(H,23,24,25)
InChIKeyZQRTZIOQUGCNKV-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.12
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid (PubChem CID 155070051) has the molecular formula C15H19F5O6S and a molecular weight of 422.37 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid
PubChem CID155070051
Molecular FormulaC15H19F5O6S
Molecular Weight422.37 g/mol
Exact Mass422.08
IUPAC Name1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid
SMILESO=C(CCC1CC2CCCC(C2)C1=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H19F5O6S/c16-14(17,18)13(15(19,20)27(23,24)25)26-11(21)5-4-10-7-8-2-1-3-9(6-8)12(10)22/h8-10,13H,1-7H2,(H,23,24,25)
InChIKeyZQRTZIOQUGCNKV-UHFFFAOYSA-N
XLogP3.12
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid (CID 155070051) is 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid is O=C(CCC1CC2CCCC(C2)C1=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid?
The InChIKey is ZQRTZIOQUGCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O6S/c16-14(17,18)13(15(19,20)27(23,24)25)26-11(21)5-4-10-7-8-2-1-3-9(6-8)12(10)22/h8-10,13H,1-7H2,(H,23,24,25).
What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid has a molecular weight of 422.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 155070051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).