2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

C20H17F3O7S — CID 18984881

About 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 18984881) has the molecular formula C20H17F3O7S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
• PubChem CID: 18984881
• Molecular Formula: C20H17F3O7S
• Molecular Weight: 458.41 g/mol
• Exact Mass: 458.06
• IUPAC Name: 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C21
• InChI: InChI=1S/C20H17F3O7S/c21-20(22,23)11-4-6-12(7-5-11)31(26,27)30-15-9-8-14-18(15)13-2-1-3-16(19(13)29-14)28-10-17(24)25/h1-7,14-15,18H,8-10H2,(H,24,25)
• InChIKey: BRZJNTDCHHCIDO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 18984881) is 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is O=C(O)COc1cccc2c1OC1CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C21.

What is the InChIKey of 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

The InChIKey is BRZJNTDCHHCIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O7S/c21-20(22,23)11-4-6-12(7-5-11)31(26,27)30-15-9-8-14-18(15)13-2-1-3-16(19(13)29-14)28-10-17(24)25/h1-7,14-15,18H,8-10H2,(H,24,25).

What are the key properties of 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?

2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 458.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-(trifluoromethyl)phenyl]sulfonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 18984881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).