4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

C23H39F3O7S — CID 166895714

About 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 166895714) has the molecular formula C23H39F3O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
• PubChem CID: 166895714
• Molecular Formula: C23H39F3O7S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
• SMILES: CCC(O)(CC)C1C2CC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)CC(C2)C1C(O)(CC)CC
• InChI: InChI=1S/C23H39F3O7S/c1-5-21(28,6-2)18-14-11-15(19(18)22(29,7-3)8-4)13-16(12-14)20(27)33-10-9-17(24)23(25,26)34(30,31)32/h14-19,28-29H,5-13H2,1-4H3,(H,30,31,32)
• InChIKey: MILHVWVFSRVNET-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The IUPAC name of 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 166895714) is 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

What is the SMILES notation for 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The canonical SMILES for 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is CCC(O)(CC)C1C2CC(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)CC(C2)C1C(O)(CC)CC.

What is the InChIKey of 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The InChIKey is MILHVWVFSRVNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3O7S/c1-5-21(28,6-2)18-14-11-15(19(18)22(29,7-3)8-4)13-16(12-14)20(27)33-10-9-17(24)23(25,26)34(30,31)32/h14-19,28-29H,5-13H2,1-4H3,(H,30,31,32).

What are the key properties of 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 516.62 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 166895714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).