3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid

C12H18F5NO6S — CID 129040860

IUPAC3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid
SMILESO=C(CCC(F)(F)C(F)(F)F)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C12H18F5NO6S/c13-11(14,12(15,16)17)2-1-10(19)24-9(8-25(20,21)22)7-18-3-5-23-6-4-18/h9H,1-8H2,(H,20,21,22)
InChIKeyLFMLBRJQCUSIOJ-UHFFFAOYSA-N
MW399.33 g/mol
LogP1.10
Rot. Bonds8

About 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid

3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid (PubChem CID 129040860) has the molecular formula C12H18F5NO6S and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid
PubChem CID129040860
Molecular FormulaC12H18F5NO6S
Molecular Weight399.33 g/mol
Exact Mass399.08
IUPAC Name3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid
SMILESO=C(CCC(F)(F)C(F)(F)F)OC(CN1CCOCC1)CS(=O)(=O)O
InChIInChI=1S/C12H18F5NO6S/c13-11(14,12(15,16)17)2-1-10(19)24-9(8-25(20,21)22)7-18-3-5-23-6-4-18/h9H,1-8H2,(H,20,21,22)
InChIKeyLFMLBRJQCUSIOJ-UHFFFAOYSA-N
XLogP1.10
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonic acid
CID 129040838
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-sulfonic acid
CID 134384388
3-Morpholin-4-yl-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxypropane-1-sulfonate
CID 153475367
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219050
3-Morpholin-4-ylsulfonyl-5-(trifluoromethyl)oxolan-2-one
CID 101759382
2-Hexanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040802

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid (CID 129040860) is 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid is O=C(CCC(F)(F)C(F)(F)F)OC(CN1CCOCC1)CS(=O)(=O)O.
What is the InChIKey of 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid?
The InChIKey is LFMLBRJQCUSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO6S/c13-11(14,12(15,16)17)2-1-10(19)24-9(8-25(20,21)22)7-18-3-5-23-6-4-18/h9H,1-8H2,(H,20,21,22).
What are the key properties of 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid?
3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid has a molecular weight of 399.33 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-2-(4,4,5,5,5-pentafluoropentanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 129040860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).