2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C18H25F2NO8S2 — CID 153488059

About 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153488059) has the molecular formula C18H25F2NO8S2 and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 153488059
• Molecular Formula: C18H25F2NO8S2
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.10
• IUPAC Name: 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CC(C)C(=O)OC1C2SC3C(C(=O)N(C(C)(C)C)C13)C2C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C18H25F2NO8S2/c1-7(2)15(23)29-11-10-12-8(14(22)21(10)17(3,4)5)9(13(11)30-12)16(24)28-6-18(19,20)31(25,26)27/h7-13H,6H2,1-5H3,(H,25,26,27)
• InChIKey: PXVFBJOWXYEUKF-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153488059) is 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(C)C(=O)OC1C2SC3C(C(=O)N(C(C)(C)C)C13)C2C(=O)OCC(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is PXVFBJOWXYEUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO8S2/c1-7(2)15(23)29-11-10-12-8(14(22)21(10)17(3,4)5)9(13(11)30-12)16(24)28-6-18(19,20)31(25,26)27/h7-13H,6H2,1-5H3,(H,25,26,27).

What are the key properties of 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 485.53 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-2-(2-methylpropanoyloxy)-5-oxo-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153488059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).