1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid

C5H9F2NO4S — CID 59349885

IUPAC1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid
SMILESCCCNC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H9F2NO4S/c1-2-3-8-4(9)5(6,7)13(10,11)12/h2-3H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyIGFDDNDHLOKSIF-UHFFFAOYSA-N
MW217.19 g/mol
LogP-0.01
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid

1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid (PubChem CID 59349885) has the molecular formula C5H9F2NO4S and a molecular weight of 217.19 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid
PubChem CID59349885
Molecular FormulaC5H9F2NO4S
Molecular Weight217.19 g/mol
Exact Mass217.02
IUPAC Name1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid
SMILESCCCNC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H9F2NO4S/c1-2-3-8-4(9)5(6,7)13(10,11)12/h2-3H2,1H3,(H,8,9)(H,10,11,12)
InChIKeyIGFDDNDHLOKSIF-UHFFFAOYSA-N
XLogP-0.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-oxo-2-(propylamino)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid (CID 59349885) is 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid is CCCNC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid?
The InChIKey is IGFDDNDHLOKSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO4S/c1-2-3-8-4(9)5(6,7)13(10,11)12/h2-3H2,1H3,(H,8,9)(H,10,11,12).
What are the key properties of 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid?
1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid has a molecular weight of 217.19 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonic acid is sourced from PubChem (CID 59349885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).