2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid

C11H21F2NO5S — CID 159512590

IUPAC2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid
SMILESCCN(CC)CCCC(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S/c1-4-14(5-2)8-6-7-10(15)19-9(3)11(12,13)20(16,17)18/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyLXKOPOZRMKRBMR-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.52
Rot. Bonds9

About 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid

2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid (PubChem CID 159512590) has the molecular formula C11H21F2NO5S and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid
PubChem CID159512590
Molecular FormulaC11H21F2NO5S
Molecular Weight317.35 g/mol
Exact Mass317.11
IUPAC Name2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid
SMILESCCN(CC)CCCC(=O)OC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S/c1-4-14(5-2)8-6-7-10(15)19-9(3)11(12,13)20(16,17)18/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyLXKOPOZRMKRBMR-UHFFFAOYSA-N
XLogP1.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,2-Dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;tetrabutylazanium
CID 87183170
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
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
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384381
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 155104978
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610369

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid (CID 159512590) is 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid is CCN(CC)CCCC(=O)OC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is LXKOPOZRMKRBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO5S/c1-4-14(5-2)8-6-7-10(15)19-9(3)11(12,13)20(16,17)18/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid?
2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 317.35 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 159512590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).