2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate

C6H10F2NO4S- — CID 59349861

IUPAC2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate
SMILESCCN(CC)C(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H11F2NO4S/c1-3-9(4-2)5(10)6(7,8)14(11,12)13/h3-4H2,1-2H3,(H,11,12,13)/p-1
InChIKeyBKNNHSWEMHPXCH-UHFFFAOYSA-M
MW230.21 g/mol
LogP-0.01
Rot. Bonds4

About 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate

2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 59349861) has the molecular formula C6H10F2NO4S- and a molecular weight of 230.21 g/mol. Its IUPAC name is 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate
PubChem CID59349861
Molecular FormulaC6H10F2NO4S-
Molecular Weight230.21 g/mol
Exact Mass230.03
IUPAC Name2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate
SMILESCCN(CC)C(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H11F2NO4S/c1-3-9(4-2)5(10)6(7,8)14(11,12)13/h3-4H2,1-2H3,(H,11,12,13)/p-1
InChIKeyBKNNHSWEMHPXCH-UHFFFAOYSA-M
XLogP-0.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
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 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate (CID 59349861) is 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate is CCN(CC)C(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is BKNNHSWEMHPXCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11F2NO4S/c1-3-9(4-2)5(10)6(7,8)14(11,12)13/h3-4H2,1-2H3,(H,11,12,13)/p-1.
What are the key properties of 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate?
2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 230.21 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 59349861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).