4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

C21H31F3O8S — CID 162504154

About 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 162504154) has the molecular formula C21H31F3O8S and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
• PubChem CID: 162504154
• Molecular Formula: C21H31F3O8S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.17
• IUPAC Name: 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
• SMILES: O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CC2OC1C(C1(O)CCCC1)C2C1(O)CCCC1
• InChI: InChI=1S/C21H31F3O8S/c22-14(21(23,24)33(28,29)30)5-10-31-18(25)12-11-13-15(19(26)6-1-2-7-19)16(17(12)32-13)20(27)8-3-4-9-20/h12-17,26-27H,1-11H2,(H,28,29,30)
• InChIKey: YFJYNQURORZQNI-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The IUPAC name of 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 162504154) is 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

What is the SMILES notation for 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The canonical SMILES for 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CC2OC1C(C1(O)CCCC1)C2C1(O)CCCC1.

What is the InChIKey of 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The InChIKey is YFJYNQURORZQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O8S/c22-14(21(23,24)33(28,29)30)5-10-31-18(25)12-11-13-15(19(26)6-1-2-7-19)16(17(12)32-13)20(27)8-3-4-9-20/h12-17,26-27H,1-11H2,(H,28,29,30).

What are the key properties of 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 500.53 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 162504154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).