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

C7H13F2NO5S — CID 129070501

IUPAC2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid
SMILESCN(C)CCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H13F2NO5S/c1-10(2)4-3-6(11)15-5-7(8,9)16(12,13)14/h3-5H2,1-2H3,(H,12,13,14)
InChIKeyINOBZPSZLWQTDG-UHFFFAOYSA-N
MW261.25 g/mol
LogP-0.04
Rot. Bonds6

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

2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid (PubChem CID 129070501) has the molecular formula C7H13F2NO5S and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid
PubChem CID129070501
Molecular FormulaC7H13F2NO5S
Molecular Weight261.25 g/mol
Exact Mass261.05
IUPAC Name2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid
SMILESCN(C)CCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H13F2NO5S/c1-10(2)4-3-6(11)15-5-7(8,9)16(12,13)14/h3-5H2,1-2H3,(H,12,13,14)
InChIKeyINOBZPSZLWQTDG-UHFFFAOYSA-N
XLogP-0.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 5-0.04
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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Related Compounds

2-[3-[[3-(2,2-Difluoro-2-sulfoethoxy)-3-oxopropyl]-(3-methoxy-3-oxopropyl)amino]propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89900880
2-[3-[[3-(2,2-Difluoro-2-sulfoethoxy)-3-oxopropyl]-(3-ethoxy-3-oxopropyl)amino]propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89900881
2-[3-[Bis[3-(2,2-difluoro-2-sulfoethoxy)-3-oxopropyl]amino]propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89901657
2-[3-[Bis(3-methoxy-3-oxopropyl)amino]propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89901658
2-[3-(Dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061915
1,1-Difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid
CID 129070495
2-[3-(Dimethylamino)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070575
N,N-diethylethanamine;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid
CID 171925619
Ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
CID 175368877
Ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
CID 55207544
Ethyl 3-[methyl(trifluoromethylsulfonyl)amino]propanoate
CID 61961010
Ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
CID 83060144

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid (CID 129070501) is 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid is CN(C)CCC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is INOBZPSZLWQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO5S/c1-10(2)4-3-6(11)15-5-7(8,9)16(12,13)14/h3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid?
2-[3-(dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 261.25 g/mol, XLogP of -0.04, 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-difluoroethanesulfonic acid is sourced from PubChem (CID 129070501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).