1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid

C6H11F2NO5S — CID 129070495

IUPAC1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid
SMILESCNCCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H11F2NO5S/c1-9-3-2-5(10)14-4-6(7,8)15(11,12)13/h9H,2-4H2,1H3,(H,11,12,13)
InChIKeyLRJVKOOGYHOPQJ-UHFFFAOYSA-N
MW247.22 g/mol
LogP-0.38
Rot. Bonds6

About 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid

1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid (PubChem CID 129070495) has the molecular formula C6H11F2NO5S and a molecular weight of 247.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid
PubChem CID129070495
Molecular FormulaC6H11F2NO5S
Molecular Weight247.22 g/mol
Exact Mass247.03
IUPAC Name1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid
SMILESCNCCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H11F2NO5S/c1-9-3-2-5(10)14-4-6(7,8)15(11,12)13/h9H,2-4H2,1H3,(H,11,12,13)
InChIKeyLRJVKOOGYHOPQJ-UHFFFAOYSA-N
XLogP-0.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
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 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid (CID 129070495) is 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid is CNCCC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid?
The InChIKey is LRJVKOOGYHOPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO5S/c1-9-3-2-5(10)14-4-6(7,8)15(11,12)13/h9H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid has a molecular weight of 247.22 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(methylamino)propanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 129070495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).