1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid

C11H19F2NO6S — CID 157219050

IUPAC1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)CCCN1CCOCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H19F2NO6S/c1-9(11(12,13)21(16,17)18)20-10(15)3-2-4-14-5-7-19-8-6-14/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyJABAXTUFNOFNEP-UHFFFAOYSA-N
MW331.34 g/mol
LogP0.51
Rot. Bonds7

About 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid

1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 157219050) has the molecular formula C11H19F2NO6S and a molecular weight of 331.34 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
PubChem CID157219050
Molecular FormulaC11H19F2NO6S
Molecular Weight331.34 g/mol
Exact Mass331.09
IUPAC Name1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)CCCN1CCOCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H19F2NO6S/c1-9(11(12,13)21(16,17)18)20-10(15)3-2-4-14-5-7-19-8-6-14/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyJABAXTUFNOFNEP-UHFFFAOYSA-N
XLogP0.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 50.51
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-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
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-(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-sulfonic acid
CID 134384388
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854907
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid (CID 157219050) is 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid is CC(OC(=O)CCCN1CCOCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is JABAXTUFNOFNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO6S/c1-9(11(12,13)21(16,17)18)20-10(15)3-2-4-14-5-7-19-8-6-14/h9H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 331.34 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 157219050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).