5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate

C8H13FO4S — CID 90956562

IUPAC5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate
SMILESCC(=O)CCCCOC(=O)C(F)SO
InChIInChI=1S/C8H13FO4S/c1-6(10)4-2-3-5-13-8(11)7(9)14-12/h7,12H,2-5H2,1H3
InChIKeyFXBDKJBOCJVWKU-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.79
Rot. Bonds7

About 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate

5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate (PubChem CID 90956562) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate.

Molecular Properties

Compound Name5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate
PubChem CID90956562
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate
SMILESCC(=O)CCCCOC(=O)C(F)SO
InChIInChI=1S/C8H13FO4S/c1-6(10)4-2-3-5-13-8(11)7(9)14-12/h7,12H,2-5H2,1H3
InChIKeyFXBDKJBOCJVWKU-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxopentyl hydrogen carbonate
CID 59356220
17-methoxyheptadecan-2-one
CID 59530855
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835
9-oxodecyl octanoate
CID 166041748
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
7-(6-aminohexoxy)heptan-2-one
CID 146201806
butyl 10-oxoundecanoate
CID 123682866
4-methoxybutyl 5-oxohexanoate
CID 162425985
6-(2,2,2-trifluoroethoxy)hexan-2-one
CID 43793499
6-(3-methoxypropylsulfanyl)hexan-2-one
CID 63855950
7-(2-methylpropoxy)heptan-2-one
CID 170366767

Frequently Asked Questions

What is the IUPAC name of 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate?
The IUPAC name of 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate (CID 90956562) is 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate.
What is the SMILES notation for 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate?
The canonical SMILES for 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate is CC(=O)CCCCOC(=O)C(F)SO.
What is the InChIKey of 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate?
The InChIKey is FXBDKJBOCJVWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c1-6(10)4-2-3-5-13-8(11)7(9)14-12/h7,12H,2-5H2,1H3.
What are the key properties of 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate?
5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate has a molecular weight of 224.25 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohexyl 2-fluoro-2-hydroxysulfanylacetate is sourced from PubChem (CID 90956562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).