6-ethylsulfonyl-2-methoxyhexan-3-one

C9H18O4S — CID 79617241

IUPAC6-ethylsulfonyl-2-methoxyhexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)C(C)OC
InChIInChI=1S/C9H18O4S/c1-4-14(11,12)7-5-6-9(10)8(2)13-3/h8H,4-7H2,1-3H3
InChIKeyXSGHUDHBAZCALE-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.81
Rot. Bonds7

About 6-ethylsulfonyl-2-methoxyhexan-3-one

6-ethylsulfonyl-2-methoxyhexan-3-one (PubChem CID 79617241) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-methoxyhexan-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-2-methoxyhexan-3-one
PubChem CID79617241
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name6-ethylsulfonyl-2-methoxyhexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)C(C)OC
InChIInChI=1S/C9H18O4S/c1-4-14(11,12)7-5-6-9(10)8(2)13-3/h8H,4-7H2,1-3H3
InChIKeyXSGHUDHBAZCALE-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methoxy-5-methylsulfonylpentan-2-one
CID 62319821
5-Ethylsulfonyl-1-methoxypentan-2-one
CID 62319823
4-Methylsulfonyl-1-propoxybutan-2-one
CID 62621762
1-Methoxy-6-methylsulfonylhexan-2-one
CID 63191671
5-Methylsulfonyl-1-propoxypentan-2-one
CID 63192566
2-Ethoxy-6-methylsulfonylhexan-3-one
CID 64539032
4-Ethoxy-1-methylsulfonylpentan-3-one
CID 64540465
6-(3-Methoxypropylsulfonyl)hexan-2-one
CID 64636391
5-(3-Methoxypropylsulfonyl)pentan-2-one
CID 64636964
1-(3-Methoxypropylsulfonyl)pentan-2-one
CID 64637725
5-(2-Methoxyethylsulfonyl)pentan-2-one
CID 64642208
6-(2-Methoxyethylsulfonyl)hexan-2-one
CID 64644342

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-methoxyhexan-3-one?
The IUPAC name of 6-ethylsulfonyl-2-methoxyhexan-3-one (CID 79617241) is 6-ethylsulfonyl-2-methoxyhexan-3-one.
What is the SMILES notation for 6-ethylsulfonyl-2-methoxyhexan-3-one?
The canonical SMILES for 6-ethylsulfonyl-2-methoxyhexan-3-one is CCS(=O)(=O)CCCC(=O)C(C)OC.
What is the InChIKey of 6-ethylsulfonyl-2-methoxyhexan-3-one?
The InChIKey is XSGHUDHBAZCALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-14(11,12)7-5-6-9(10)8(2)13-3/h8H,4-7H2,1-3H3.
What are the key properties of 6-ethylsulfonyl-2-methoxyhexan-3-one?
6-ethylsulfonyl-2-methoxyhexan-3-one has a molecular weight of 222.31 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-methoxyhexan-3-one is sourced from PubChem (CID 79617241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).