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

C13H15F5O7S — CID 58091844

IUPAC2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(COC(=O)C1CC2CCC1C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H15F5O7S/c14-12(15,16)11(13(17,18)26(21,22)23)25-9(19)5-24-10(20)8-4-6-1-2-7(8)3-6/h6-8,11H,1-5H2,(H,21,22,23)
InChIKeyGRFFNHJFJKYNQL-UHFFFAOYSA-N
MW410.31 g/mol
LogP1.92
Rot. Bonds6

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

2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58091844) has the molecular formula C13H15F5O7S and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID58091844
Molecular FormulaC13H15F5O7S
Molecular Weight410.31 g/mol
Exact Mass410.05
IUPAC Name2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(COC(=O)C1CC2CCC1C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H15F5O7S/c14-12(15,16)11(13(17,18)26(21,22)23)25-9(19)5-24-10(20)8-4-6-1-2-7(8)3-6/h6-8,11H,1-5H2,(H,21,22,23)
InChIKeyGRFFNHJFJKYNQL-UHFFFAOYSA-N
XLogP1.92
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58091844) is 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(COC(=O)C1CC2CCC1C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is GRFFNHJFJKYNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5O7S/c14-12(15,16)11(13(17,18)26(21,22)23)25-9(19)5-24-10(20)8-4-6-1-2-7(8)3-6/h6-8,11H,1-5H2,(H,21,22,23).
What are the key properties of 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 410.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58091844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).