3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid

C31H33F4NO9S — CID 158357951

About 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid

3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid (PubChem CID 158357951) has the molecular formula C31H33F4NO9S and a molecular weight of 671.66 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 158357951
• Molecular Formula: C31H33F4NO9S
• Molecular Weight: 671.66 g/mol
• Exact Mass: 671.18
• IUPAC Name: 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
• SMILES: CC1CN(CCCOC(=O)c2ccc(CS(=O)(=O)c3cccc(-c4cc(F)ccc4O)c3)cc2O)CC(C)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H32FNO7S.C2HF3O2/c1-19-16-31(17-20(2)38-19)11-4-12-37-29(34)25-9-7-21(13-28(25)33)18-39(35,36)24-6-3-5-22(14-24)26-15-23(30)8-10-27(26)32;3-2(4,5)1(6)7/h3,5-10,13-15,19-20,32-33H,4,11-12,16-18H2,1-2H3;(H,6,7)
• InChIKey: LULTUWNLEVCNBB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid (CID 158357951) is 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid is CC1CN(CCCOC(=O)c2ccc(CS(=O)(=O)c3cccc(-c4cc(F)ccc4O)c3)cc2O)CC(C)O1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?

The InChIKey is LULTUWNLEVCNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO7S.C2HF3O2/c1-19-16-31(17-20(2)38-19)11-4-12-37-29(34)25-9-7-21(13-28(25)33)18-39(35,36)24-6-3-5-22(14-24)26-15-23(30)8-10-27(26)32;3-2(4,5)1(6)7/h3,5-10,13-15,19-20,32-33H,4,11-12,16-18H2,1-2H3;(H,6,7).

What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid?

3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 671.66 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylmorpholin-4-yl)propyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158357951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).