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

C11H14F6NO7S- — CID 153475404

IUPAC3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
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)/p-1
InChIKeyIIZWHHRMHQZUIM-UHFFFAOYSA-M
MW418.29 g/mol
LogP-0.37
Rot. Bonds6

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

3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate (PubChem CID 153475404) has the molecular formula C11H14F6NO7S- and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
PubChem CID153475404
Molecular FormulaC11H14F6NO7S-
Molecular Weight418.29 g/mol
Exact Mass418.04
IUPAC Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
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)/p-1
InChIKeyIIZWHHRMHQZUIM-UHFFFAOYSA-M
XLogP-0.37
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-sulfonate?
The IUPAC name of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate (CID 153475404) is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate?
The canonical SMILES for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate 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-sulfonate?
The InChIKey is IIZWHHRMHQZUIM-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate?
3-morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate has a molecular weight of 418.29 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-sulfonate is sourced from PubChem (CID 153475404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).