2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C8H12F5NO5S — CID 129070575

IUPAC2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCN(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F5NO5S/c1-14(2)4-3-5(15)19-6(7(9,10)11)8(12,13)20(16,17)18/h6H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyUDLZIYRKLPJMAU-UHFFFAOYSA-N
MW329.24 g/mol
LogP0.89
Rot. Bonds6

About 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070575) has the molecular formula C8H12F5NO5S and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070575
Molecular FormulaC8H12F5NO5S
Molecular Weight329.24 g/mol
Exact Mass329.04
IUPAC Name2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCN(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F5NO5S/c1-14(2)4-3-5(15)19-6(7(9,10)11)8(12,13)20(16,17)18/h6H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyUDLZIYRKLPJMAU-UHFFFAOYSA-N
XLogP0.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070575) is 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CN(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is UDLZIYRKLPJMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO5S/c1-14(2)4-3-5(15)19-6(7(9,10)11)8(12,13)20(16,17)18/h6H,3-4H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 329.24 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).