ethyl 1-oxohexan-2-yl sulfate

C8H16O5S — CID 10751614

IUPACethyl 1-oxohexan-2-yl sulfate
SMILESCCCCC(C=O)OS(=O)(=O)OCC
InChIInChI=1S/C8H16O5S/c1-3-5-6-8(7-9)13-14(10,11)12-4-2/h7-8H,3-6H2,1-2H3
InChIKeyMPDTZDBIKAPWFT-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.04
Rot. Bonds8

About ethyl 1-oxohexan-2-yl sulfate

ethyl 1-oxohexan-2-yl sulfate (PubChem CID 10751614) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 1-oxohexan-2-yl sulfate.

Molecular Properties

Compound Nameethyl 1-oxohexan-2-yl sulfate
PubChem CID10751614
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Nameethyl 1-oxohexan-2-yl sulfate
SMILESCCCCC(C=O)OS(=O)(=O)OCC
InChIInChI=1S/C8H16O5S/c1-3-5-6-8(7-9)13-14(10,11)12-4-2/h7-8H,3-6H2,1-2H3
InChIKeyMPDTZDBIKAPWFT-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-oxononan-2-yl methanesulfonate
CID 87934201
azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
ethyl hexadecan-4-yl sulfate
CID 174417730
1-chloroethyl ethyl sulfate
CID 129187155
(2S)-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanal
CID 102135644
CID 159839688
CID 159839688
2-dimethylsilyloxyheptanal
CID 173354417
ethyl octyl sulfate
CID 22483719
1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
CID 54205503
2-(2-ethoxyethoxy)octanal
CID 22457210
ethyl fluoro sulfate
CID 88599587
2-(2-methylpropylamino)oxydecanal
CID 23150466

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxohexan-2-yl sulfate?
The IUPAC name of ethyl 1-oxohexan-2-yl sulfate (CID 10751614) is ethyl 1-oxohexan-2-yl sulfate.
What is the SMILES notation for ethyl 1-oxohexan-2-yl sulfate?
The canonical SMILES for ethyl 1-oxohexan-2-yl sulfate is CCCCC(C=O)OS(=O)(=O)OCC.
What is the InChIKey of ethyl 1-oxohexan-2-yl sulfate?
The InChIKey is MPDTZDBIKAPWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-3-5-6-8(7-9)13-14(10,11)12-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-oxohexan-2-yl sulfate?
ethyl 1-oxohexan-2-yl sulfate has a molecular weight of 224.28 g/mol, XLogP of 1.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxohexan-2-yl sulfate is sourced from PubChem (CID 10751614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).