5-hydroxy-1-methylsulfonyloctan-4-one

C9H18O4S — CID 103453733

IUPAC5-hydroxy-1-methylsulfonyloctan-4-one
SMILESCCCC(O)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-3-5-8(10)9(11)6-4-7-14(2,12)13/h8,10H,3-7H2,1-2H3
InChIKeyOBTXCSJJJXTMJB-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.54
Rot. Bonds7

About 5-hydroxy-1-methylsulfonyloctan-4-one

5-hydroxy-1-methylsulfonyloctan-4-one (PubChem CID 103453733) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-hydroxy-1-methylsulfonyloctan-4-one.

Molecular Properties

Compound Name5-hydroxy-1-methylsulfonyloctan-4-one
PubChem CID103453733
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name5-hydroxy-1-methylsulfonyloctan-4-one
SMILESCCCC(O)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-3-5-8(10)9(11)6-4-7-14(2,12)13/h8,10H,3-7H2,1-2H3
InChIKeyOBTXCSJJJXTMJB-UHFFFAOYSA-N
XLogP0.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(9S)-9-hydroxyhexadecan-8-one
CID 97045447
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(11S)-11-hydroxyicosan-10-one
CID 98053519
1-(ethylamino)-2-methyl-6-methylsulfonylhexan-3-one
CID 116565200
5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one
CID 116611382
1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
CID 103458038
(2S)-2-amino-7-methylsulfonylheptan-3-one
CID 160620113
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
1,5-dihydroxyhexacosan-4-one
CID 141328006
2-fluoro-5-hydroxyundecan-6-one
CID 121216637
5-hydroxy-6-oxononanoic acid
CID 175275430

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-methylsulfonyloctan-4-one?
The IUPAC name of 5-hydroxy-1-methylsulfonyloctan-4-one (CID 103453733) is 5-hydroxy-1-methylsulfonyloctan-4-one.
What is the SMILES notation for 5-hydroxy-1-methylsulfonyloctan-4-one?
The canonical SMILES for 5-hydroxy-1-methylsulfonyloctan-4-one is CCCC(O)C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 5-hydroxy-1-methylsulfonyloctan-4-one?
The InChIKey is OBTXCSJJJXTMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-5-8(10)9(11)6-4-7-14(2,12)13/h8,10H,3-7H2,1-2H3.
What are the key properties of 5-hydroxy-1-methylsulfonyloctan-4-one?
5-hydroxy-1-methylsulfonyloctan-4-one has a molecular weight of 222.31 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-methylsulfonyloctan-4-one is sourced from PubChem (CID 103453733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).