2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C22H32F2O11S — CID 154992487

About 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 154992487) has the molecular formula C22H32F2O11S and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 154992487
• Molecular Formula: C22H32F2O11S
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CCC(CC)(OC(=O)C1CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)O1)C1CCCC1
• InChI: InChI=1S/C22H32F2O11S/c1-4-21(5-2,14-8-6-7-9-14)35-20(28)16-12-15(19(27)34-16)33-18(26)11-10-17(25)32-13(3)22(23,24)36(29,30)31/h13-16H,4-12H2,1-3H3,(H,29,30,31)
• InChIKey: DBMYQEPKLAYGFQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 154992487) is 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCC(CC)(OC(=O)C1CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)O1)C1CCCC1.

What is the InChIKey of 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The InChIKey is DBMYQEPKLAYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O11S/c1-4-21(5-2,14-8-6-7-9-14)35-20(28)16-12-15(19(27)34-16)33-18(26)11-10-17(25)32-13(3)22(23,24)36(29,30)31/h13-16H,4-12H2,1-3H3,(H,29,30,31).

What are the key properties of 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 542.55 g/mol, XLogP of 2.70, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 154992487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).