2-ethoxy-6-methylsulfonylhexan-3-one

C9H18O4S — CID 64539032

IUPAC2-ethoxy-6-methylsulfonylhexan-3-one
SMILESCCOC(C)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-4-13-8(2)9(10)6-5-7-14(3,11)12/h8H,4-7H2,1-3H3
InChIKeyMXOWOVBUAWROPQ-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.81
Rot. Bonds7

About 2-ethoxy-6-methylsulfonylhexan-3-one

2-ethoxy-6-methylsulfonylhexan-3-one (PubChem CID 64539032) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-ethoxy-6-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name2-ethoxy-6-methylsulfonylhexan-3-one
PubChem CID64539032
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-ethoxy-6-methylsulfonylhexan-3-one
SMILESCCOC(C)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-4-13-8(2)9(10)6-5-7-14(3,11)12/h8H,4-7H2,1-3H3
InChIKeyMXOWOVBUAWROPQ-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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-methylsulfonylhexan-3-one?
The IUPAC name of 2-ethoxy-6-methylsulfonylhexan-3-one (CID 64539032) is 2-ethoxy-6-methylsulfonylhexan-3-one.
What is the SMILES notation for 2-ethoxy-6-methylsulfonylhexan-3-one?
The canonical SMILES for 2-ethoxy-6-methylsulfonylhexan-3-one is CCOC(C)C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 2-ethoxy-6-methylsulfonylhexan-3-one?
The InChIKey is MXOWOVBUAWROPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-13-8(2)9(10)6-5-7-14(3,11)12/h8H,4-7H2,1-3H3.
What are the key properties of 2-ethoxy-6-methylsulfonylhexan-3-one?
2-ethoxy-6-methylsulfonylhexan-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 2-ethoxy-6-methylsulfonylhexan-3-one is sourced from PubChem (CID 64539032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).