1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate

C6H8F2NO5S- — CID 59349908

IUPAC1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate
SMILESO=C(N1CCOCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H9F2NO5S/c7-6(8,15(11,12)13)5(10)9-1-3-14-4-2-9/h1-4H2,(H,11,12,13)/p-1
InChIKeyMDINJVYLELDQFQ-UHFFFAOYSA-M
MW244.19 g/mol
LogP-1.02
Rot. Bonds2

About 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate

1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate (PubChem CID 59349908) has the molecular formula C6H8F2NO5S- and a molecular weight of 244.19 g/mol. Its IUPAC name is 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate
PubChem CID59349908
Molecular FormulaC6H8F2NO5S-
Molecular Weight244.19 g/mol
Exact Mass244.01
IUPAC Name1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate
SMILESO=C(N1CCOCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H9F2NO5S/c7-6(8,15(11,12)13)5(10)9-1-3-14-4-2-9/h1-4H2,(H,11,12,13)/p-1
InChIKeyMDINJVYLELDQFQ-UHFFFAOYSA-M
XLogP-1.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
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-morpholin-4-yl-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate (CID 59349908) is 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate is O=C(N1CCOCC1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate?
The InChIKey is MDINJVYLELDQFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9F2NO5S/c7-6(8,15(11,12)13)5(10)9-1-3-14-4-2-9/h1-4H2,(H,11,12,13)/p-1.
What are the key properties of 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate?
1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate has a molecular weight of 244.19 g/mol, XLogP of -1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate is sourced from PubChem (CID 59349908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).