3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid

C15H13F9O7S — CID 121444714

About 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid

3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid (PubChem CID 121444714) has the molecular formula C15H13F9O7S and a molecular weight of 508.31 g/mol. Its IUPAC name is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid
• PubChem CID: 121444714
• Molecular Formula: C15H13F9O7S
• Molecular Weight: 508.31 g/mol
• Exact Mass: 508.02
• IUPAC Name: 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid
• SMILES: CC(Oc1ccc(S(=O)(=O)O)cc1C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H13F9O7S/c1-7(13(16,17)18)31-10-3-2-8(32(27,28)29)6-9(10)11(25)30-5-4-12(26,14(19,20)21)15(22,23)24/h2-3,6-7,26H,4-5H2,1H3,(H,27,28,29)
• InChIKey: SFXIDOQPRDKZIZ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.31
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid?

The IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid (CID 121444714) is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid.

What is the SMILES notation for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid?

The canonical SMILES for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid is CC(Oc1ccc(S(=O)(=O)O)cc1C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid?

The InChIKey is SFXIDOQPRDKZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F9O7S/c1-7(13(16,17)18)31-10-3-2-8(32(27,28)29)6-9(10)11(25)30-5-4-12(26,14(19,20)21)15(22,23)24/h2-3,6-7,26H,4-5H2,1H3,(H,27,28,29).

What are the key properties of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid?

3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid has a molecular weight of 508.31 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonic acid is sourced from PubChem (CID 121444714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).