1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid

C12H19F2NO5S2 — CID 89037410

IUPAC1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid
SMILESO=C(OC1CCCCC1N1CCSCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H19F2NO5S2/c13-12(14,22(17,18)19)11(16)20-10-4-2-1-3-9(10)15-5-7-21-8-6-15/h9-10H,1-8H2,(H,17,18,19)
InChIKeyPONSFKHLPURQQU-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.37
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid (PubChem CID 89037410) has the molecular formula C12H19F2NO5S2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid
PubChem CID89037410
Molecular FormulaC12H19F2NO5S2
Molecular Weight359.42 g/mol
Exact Mass359.07
IUPAC Name1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid
SMILESO=C(OC1CCCCC1N1CCSCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H19F2NO5S2/c13-12(14,22(17,18)19)11(16)20-10-4-2-1-3-9(10)15-5-7-21-8-6-15/h9-10H,1-8H2,(H,17,18,19)
InChIKeyPONSFKHLPURQQU-UHFFFAOYSA-N
XLogP1.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid (CID 89037410) is 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid is O=C(OC1CCCCC1N1CCSCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid?
The InChIKey is PONSFKHLPURQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO5S2/c13-12(14,22(17,18)19)11(16)20-10-4-2-1-3-9(10)15-5-7-21-8-6-15/h9-10H,1-8H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid has a molecular weight of 359.42 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(2-thiomorpholin-4-ylcyclohexyl)oxyethanesulfonic acid is sourced from PubChem (CID 89037410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).