1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate

C5H8F2NO4S- — CID 59349884

IUPAC1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate
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)/p-1
InChIKeyIGFDDNDHLOKSIF-UHFFFAOYSA-M
MW216.18 g/mol
LogP-0.35
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate

1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate (PubChem CID 59349884) has the molecular formula C5H8F2NO4S- and a molecular weight of 216.18 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate
PubChem CID59349884
Molecular FormulaC5H8F2NO4S-
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Name1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate
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)/p-1
InChIKeyIGFDDNDHLOKSIF-UHFFFAOYSA-M
XLogP-0.35
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate (CID 59349884) is 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate is CCCNC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate?
The InChIKey is IGFDDNDHLOKSIF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate?
1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate has a molecular weight of 216.18 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate is sourced from PubChem (CID 59349884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).