ethyl (2-oxocyclohexyl) sulfate

C8H14O5S — CID 13331543

IUPACethyl (2-oxocyclohexyl) sulfate
SMILESCCOS(=O)(=O)OC1CCCCC1=O
InChIInChI=1S/C8H14O5S/c1-2-12-14(10,11)13-8-6-4-3-5-7(8)9/h8H,2-6H2,1H3
InChIKeyFSDYJGCNPNKAPS-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.80
Rot. Bonds4

About ethyl (2-oxocyclohexyl) sulfate

ethyl (2-oxocyclohexyl) sulfate (PubChem CID 13331543) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is ethyl (2-oxocyclohexyl) sulfate.

Molecular Properties

Compound Nameethyl (2-oxocyclohexyl) sulfate
PubChem CID13331543
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Nameethyl (2-oxocyclohexyl) sulfate
SMILESCCOS(=O)(=O)OC1CCCCC1=O
InChIInChI=1S/C8H14O5S/c1-2-12-14(10,11)13-8-6-4-3-5-7(8)9/h8H,2-6H2,1H3
InChIKeyFSDYJGCNPNKAPS-UHFFFAOYSA-N
XLogP0.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-propoxycyclohexan-1-one
CID 130629203
azanylidyneoxidanium;(2-oxocyclohexyl) sulfate
CID 10933076
2-methylsulfonylcycloheptan-1-one
CID 13128906
2-pentylsulfonylcyclohexan-1-one
CID 107764455
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
CID 71422025
2-oxocyclohexane-1-sulfonate
CID 74932974
(1S)-2-oxocyclohexane-1-sulfonamide
CID 93494017
O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
CID 10798885
ethyl formate;2-methylcyclohexan-1-one
CID 174850606
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
2-(4-methylphenoxy)cyclohexan-1-one
CID 10965621

Frequently Asked Questions

What is the IUPAC name of ethyl (2-oxocyclohexyl) sulfate?
The IUPAC name of ethyl (2-oxocyclohexyl) sulfate (CID 13331543) is ethyl (2-oxocyclohexyl) sulfate.
What is the SMILES notation for ethyl (2-oxocyclohexyl) sulfate?
The canonical SMILES for ethyl (2-oxocyclohexyl) sulfate is CCOS(=O)(=O)OC1CCCCC1=O.
What is the InChIKey of ethyl (2-oxocyclohexyl) sulfate?
The InChIKey is FSDYJGCNPNKAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-2-12-14(10,11)13-8-6-4-3-5-7(8)9/h8H,2-6H2,1H3.
What are the key properties of ethyl (2-oxocyclohexyl) sulfate?
ethyl (2-oxocyclohexyl) sulfate has a molecular weight of 222.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2-oxocyclohexyl) sulfate is sourced from PubChem (CID 13331543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).