6-ethylsulfonyl-1-methoxyhexan-3-one

C9H18O4S — CID 65098370

IUPAC6-ethylsulfonyl-1-methoxyhexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)CCOC
InChIInChI=1S/C9H18O4S/c1-3-14(11,12)8-4-5-9(10)6-7-13-2/h3-8H2,1-2H3
InChIKeyWEBWPDFZQIFUMS-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.81
Rot. Bonds8

About 6-ethylsulfonyl-1-methoxyhexan-3-one

6-ethylsulfonyl-1-methoxyhexan-3-one (PubChem CID 65098370) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-ethylsulfonyl-1-methoxyhexan-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-1-methoxyhexan-3-one
PubChem CID65098370
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name6-ethylsulfonyl-1-methoxyhexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)CCOC
InChIInChI=1S/C9H18O4S/c1-3-14(11,12)8-4-5-9(10)6-7-13-2/h3-8H2,1-2H3
InChIKeyWEBWPDFZQIFUMS-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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 6-ethylsulfonyl-1-methoxyhexan-3-one?
The IUPAC name of 6-ethylsulfonyl-1-methoxyhexan-3-one (CID 65098370) is 6-ethylsulfonyl-1-methoxyhexan-3-one.
What is the SMILES notation for 6-ethylsulfonyl-1-methoxyhexan-3-one?
The canonical SMILES for 6-ethylsulfonyl-1-methoxyhexan-3-one is CCS(=O)(=O)CCCC(=O)CCOC.
What is the InChIKey of 6-ethylsulfonyl-1-methoxyhexan-3-one?
The InChIKey is WEBWPDFZQIFUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-14(11,12)8-4-5-9(10)6-7-13-2/h3-8H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-1-methoxyhexan-3-one?
6-ethylsulfonyl-1-methoxyhexan-3-one has a molecular weight of 222.31 g/mol, XLogP of 0.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-1-methoxyhexan-3-one is sourced from PubChem (CID 65098370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).