2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C21H22F4O6S — CID 87279320

About 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 87279320) has the molecular formula C21H22F4O6S and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 87279320
• Molecular Formula: C21H22F4O6S
• Molecular Weight: 478.46 g/mol
• Exact Mass: 478.11
• IUPAC Name: 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=C(C)c1cc2cc(C)c(C(OC(C)(C)C)C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2cc1F
• InChI: InChI=1S/C21H22F4O6S/c1-10(2)13-8-12-7-11(3)16(18(19(26)27)30-20(4,5)6)17(14(12)9-15(13)22)31-32(28,29)21(23,24)25/h7-9,18H,1H2,2-6H3,(H,26,27)
• InChIKey: WPUPMZGTZOAPQT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.46
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 87279320) is 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=C(C)c1cc2cc(C)c(C(OC(C)(C)C)C(=O)O)c(OS(=O)(=O)C(F)(F)F)c2cc1F.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WPUPMZGTZOAPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O6S/c1-10(2)13-8-12-7-11(3)16(18(19(26)27)30-20(4,5)6)17(14(12)9-15(13)22)31-32(28,29)21(23,24)25/h7-9,18H,1H2,2-6H3,(H,26,27).

What are the key properties of 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 478.46 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 87279320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).