1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid

C15H19F5O5S — CID 137435374

About 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid (PubChem CID 137435374) has the molecular formula C15H19F5O5S and a molecular weight of 406.37 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid
• PubChem CID: 137435374
• Molecular Formula: C15H19F5O5S
• Molecular Weight: 406.37 g/mol
• Exact Mass: 406.09
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid
• SMILES: CC1C=C2CC(C1)CC(C(=O)OCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C2
• InChI: InChI=1S/C15H19F5O5S/c1-8-2-9-4-10(3-8)6-11(5-9)13(21)25-7-12(14(16,17)18)15(19,20)26(22,23)24/h2,8,10-12H,3-7H2,1H3,(H,22,23,24)
• InChIKey: SHXDRMKEXLFXGY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.37
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid (CID 137435374) is 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid is CC1C=C2CC(C1)CC(C(=O)OCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C2.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid?

The InChIKey is SHXDRMKEXLFXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O5S/c1-8-2-9-4-10(3-8)6-11(5-9)13(21)25-7-12(14(16,17)18)15(19,20)26(22,23)24/h2,8,10-12H,3-7H2,1H3,(H,22,23,24).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid has a molecular weight of 406.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[(7-methylbicyclo[3.3.1]non-1(8)-ene-3-carbonyl)oxymethyl]propane-1-sulfonic acid is sourced from PubChem (CID 137435374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).