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

C11H14F6NO6S- — CID 153475367

IUPAC3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)[O-])C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO6S/c12-10(13,14)8(11(15,16)17)9(19)24-7(6-25(20,21)22)5-18-1-3-23-4-2-18/h7-8H,1-6H2,(H,20,21,22)/p-1
InChIKeyAADHRHOAOJBDTM-UHFFFAOYSA-M
MW402.29 g/mol
LogP0.52
Rot. Bonds6

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

3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate (PubChem CID 153475367) has the molecular formula C11H14F6NO6S- and a molecular weight of 402.29 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
PubChem CID153475367
Molecular FormulaC11H14F6NO6S-
Molecular Weight402.29 g/mol
Exact Mass402.05
IUPAC Name3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
SMILESO=C(OC(CN1CCOCC1)CS(=O)(=O)[O-])C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO6S/c12-10(13,14)8(11(15,16)17)9(19)24-7(6-25(20,21)22)5-18-1-3-23-4-2-18/h7-8H,1-6H2,(H,20,21,22)/p-1
InChIKeyAADHRHOAOJBDTM-UHFFFAOYSA-M
XLogP0.52
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-Dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate
CID 58283231
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
CID 129040830
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
CID 129040838
3-Morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid
CID 129040860
3-Morpholin-4-yl-2-(3,3,3-trifluoropropanoyloxy)propane-1-sulfonic acid
CID 129055388
2-(3,3,4,4,5,5,5-Heptafluoropentanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129055422
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854907
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
CID 153475404
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
CID 155610367
[3-(1,1-Dioxo-1,4-thiazinan-4-yl)-1,1,1-trifluoropropan-2-yl] acetate
CID 164069043
2-(2-Methylpropanoyloxy)-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040780
3-Morpholin-4-yl-2-propanoyloxypropane-1-sulfonate
CID 153475364

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate?
The IUPAC name of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate (CID 153475367) is 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate?
The canonical SMILES for 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate is O=C(OC(CN1CCOCC1)CS(=O)(=O)[O-])C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate?
The InChIKey is AADHRHOAOJBDTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15F6NO6S/c12-10(13,14)8(11(15,16)17)9(19)24-7(6-25(20,21)22)5-18-1-3-23-4-2-18/h7-8H,1-6H2,(H,20,21,22)/p-1.
What are the key properties of 3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate?
3-morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate has a molecular weight of 402.29 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 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-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 153475367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).