3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

C12H17F6NO6S — CID 134384388

IUPAC3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCCN1CCOCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO6S/c13-11(14,15)10(12(16,17)18,8-26(21,22)23)25-9(20)2-1-3-19-4-6-24-7-5-19/h1-8H2,(H,21,22,23)
InChIKeyOWOCDXJBVYBZGX-UHFFFAOYSA-N
MW417.32 g/mol
LogP1.39
Rot. Bonds7

About 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384388) has the molecular formula C12H17F6NO6S and a molecular weight of 417.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134384388
Molecular FormulaC12H17F6NO6S
Molecular Weight417.32 g/mol
Exact Mass417.07
IUPAC Name3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(CCCN1CCOCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO6S/c13-11(14,15)10(12(16,17)18,8-26(21,22)23)25-9(20)2-1-3-19-4-6-24-7-5-19/h1-8H2,(H,21,22,23)
InChIKeyOWOCDXJBVYBZGX-UHFFFAOYSA-N
XLogP1.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771824
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)ethanesulfonic acid
CID 89771833
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
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
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384381
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384382
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854907
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
CID 155610367

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384388) is 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(CCCN1CCOCC1)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is OWOCDXJBVYBZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO6S/c13-11(14,15)10(12(16,17)18,8-26(21,22)23)25-9(20)2-1-3-19-4-6-24-7-5-19/h1-8H2,(H,21,22,23).
What are the key properties of 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 417.32 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134384388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).