1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid

C13H15F3O8S — CID 164728352

About 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid

1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 164728352) has the molecular formula C13H15F3O8S and a molecular weight of 388.32 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
• PubChem CID: 164728352
• Molecular Formula: C13H15F3O8S
• Molecular Weight: 388.32 g/mol
• Exact Mass: 388.04
• IUPAC Name: 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
• SMILES: O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1C2CC3C(OC(=O)C31)C2O
• InChI: InChI=1S/C13H15F3O8S/c14-6(13(15,16)25(20,21)22)1-2-23-11(18)7-4-3-5-8(7)12(19)24-10(5)9(4)17/h4-10,17H,1-3H2,(H,20,21,22)
• InChIKey: GERYHRCQZVSXHC-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.32
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	2
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 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?

The IUPAC name of 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid (CID 164728352) is 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid.

What is the SMILES notation for 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?

The canonical SMILES for 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid is O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1C2CC3C(OC(=O)C31)C2O.

What is the InChIKey of 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?

The InChIKey is GERYHRCQZVSXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O8S/c14-6(13(15,16)25(20,21)22)1-2-23-11(18)7-4-3-5-8(7)12(19)24-10(5)9(4)17/h4-10,17H,1-3H2,(H,20,21,22).

What are the key properties of 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid?

1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 388.32 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 164728352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).