3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid

C11H15F6NO7S — CID 129040830

IUPAC3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO7S/c12-10(13,14)9(20,11(15,16)17)8(19)25-7(6-26(21,22)23)5-18-1-3-24-4-2-18/h7,20H,1-6H2,(H,21,22,23)
InChIKeyIIZWHHRMHQZUIM-UHFFFAOYSA-N
MW419.30 g/mol
LogP-0.03
Rot. Bonds6

About 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid

3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid (PubChem CID 129040830) has the molecular formula C11H15F6NO7S and a molecular weight of 419.30 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
PubChem CID129040830
Molecular FormulaC11H15F6NO7S
Molecular Weight419.30 g/mol
Exact Mass419.05
IUPAC Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO7S/c12-10(13,14)9(20,11(15,16)17)8(19)25-7(6-26(21,22)23)5-18-1-3-24-4-2-18/h7,20H,1-6H2,(H,21,22,23)
InChIKeyIIZWHHRMHQZUIM-UHFFFAOYSA-N
XLogP-0.03
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid (CID 129040830) is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid is O=C(OC(CN1CCOCC1)CS(=O)(=O)O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
The InChIKey is IIZWHHRMHQZUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NO7S/c12-10(13,14)9(20,11(15,16)17)8(19)25-7(6-26(21,22)23)5-18-1-3-24-4-2-18/h7,20H,1-6H2,(H,21,22,23).
What are the key properties of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid?
3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid has a molecular weight of 419.30 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129040830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).