1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid

C25H34F2O11S — CID 161488193

About 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid (PubChem CID 161488193) has the molecular formula C25H34F2O11S and a molecular weight of 580.60 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid
• PubChem CID: 161488193
• Molecular Formula: C25H34F2O11S
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.18
• IUPAC Name: 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid
• SMILES: CC(C)C1(OC(=O)C2CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)O2)CC2CC1C1CCCC21
• InChI: InChI=1S/C25H34F2O11S/c1-12(2)24(11-14-9-17(24)16-6-4-5-15(14)16)38-23(31)19-10-18(22(30)37-19)36-21(29)8-7-20(28)35-13(3)25(26,27)39(32,33)34/h12-19H,4-11H2,1-3H3,(H,32,33,34)
• InChIKey: WORWXONFEAPFDN-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	2.80
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 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid (CID 161488193) is 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid is CC(C)C1(OC(=O)C2CC(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C(=O)O2)CC2CC1C1CCCC21.

What is the InChIKey of 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid?

The InChIKey is WORWXONFEAPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O11S/c1-12(2)24(11-14-9-17(24)16-6-4-5-15(14)16)38-23(31)19-10-18(22(30)37-19)36-21(29)8-7-20(28)35-13(3)25(26,27)39(32,33)34/h12-19H,4-11H2,1-3H3,(H,32,33,34).

What are the key properties of 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid?

1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid has a molecular weight of 580.60 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-oxo-4-[2-oxo-5-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]oxolan-3-yl]oxybutanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 161488193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).