2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C12H15F5O6S — CID 58091845

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(COC1CC2CCC1C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F5O6S/c13-11(14,15)10(12(16,17)24(19,20)21)23-9(18)5-22-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2,(H,19,20,21)
InChIKeyQBDBWRDPGZPFIX-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.15
Rot. Bonds6

About 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58091845) has the molecular formula C12H15F5O6S and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID58091845
Molecular FormulaC12H15F5O6S
Molecular Weight382.30 g/mol
Exact Mass382.05
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(COC1CC2CCC1C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F5O6S/c13-11(14,15)10(12(16,17)24(19,20)21)23-9(18)5-22-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2,(H,19,20,21)
InChIKeyQBDBWRDPGZPFIX-UHFFFAOYSA-N
XLogP2.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.15
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 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58091845) is 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(COC1CC2CCC1C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is QBDBWRDPGZPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O6S/c13-11(14,15)10(12(16,17)24(19,20)21)23-9(18)5-22-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2,(H,19,20,21).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 382.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58091845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).