1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid

C6H9F2NO4S2 — CID 89037408

IUPAC1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid
SMILESO=C(N1CCSCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H9F2NO4S2/c7-6(8,15(11,12)13)5(10)9-1-3-14-4-2-9/h1-4H2,(H,11,12,13)
InChIKeyLYPBGWXHYKCKDS-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.04
Rot. Bonds2

About 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid

1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid (PubChem CID 89037408) has the molecular formula C6H9F2NO4S2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid
PubChem CID89037408
Molecular FormulaC6H9F2NO4S2
Molecular Weight261.27 g/mol
Exact Mass260.99
IUPAC Name1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid
SMILESO=C(N1CCSCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H9F2NO4S2/c7-6(8,15(11,12)13)5(10)9-1-3-14-4-2-9/h1-4H2,(H,11,12,13)
InChIKeyLYPBGWXHYKCKDS-UHFFFAOYSA-N
XLogP0.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.04
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-thiomorpholin-4-ylethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid (CID 89037408) is 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid is O=C(N1CCSCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid?
The InChIKey is LYPBGWXHYKCKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO4S2/c7-6(8,15(11,12)13)5(10)9-1-3-14-4-2-9/h1-4H2,(H,11,12,13).
What are the key properties of 1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid?
1,1-difluoro-2-oxo-2-thiomorpholin-4-ylethanesulfonic acid has a molecular weight of 261.27 g/mol, XLogP of 0.04, 2 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-thiomorpholin-4-ylethanesulfonic acid is sourced from PubChem (CID 89037408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).