3-hydroxy-6-methylsulfonyloctanal

C9H18O4S — CID 123747291

IUPAC3-hydroxy-6-methylsulfonyloctanal
SMILESCCC(CCC(O)CC=O)S(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-3-9(14(2,12)13)5-4-8(11)6-7-10/h7-9,11H,3-6H2,1-2H3
InChIKeyRLUJQWDUBSSDHY-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.54
Rot. Bonds7

About 3-hydroxy-6-methylsulfonyloctanal

3-hydroxy-6-methylsulfonyloctanal (PubChem CID 123747291) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-hydroxy-6-methylsulfonyloctanal.

Molecular Properties

Compound Name3-hydroxy-6-methylsulfonyloctanal
PubChem CID123747291
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name3-hydroxy-6-methylsulfonyloctanal
SMILESCCC(CCC(O)CC=O)S(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-3-9(14(2,12)13)5-4-8(11)6-7-10/h7-9,11H,3-6H2,1-2H3
InChIKeyRLUJQWDUBSSDHY-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxyheptanal
CID 15258469
3-hydroxypentanal;methanamine
CID 174648159
3-hydroxyheptadecanal
CID 15268158
2-methylsulfonylbutan-1-ol
CID 117037681
4-methylsulfonylhex-1-ene
CID 22082516
3-hydroxy-6,8-dimethylnonanal
CID 87291024
2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal
CID 87928831
(3R,4S)-3,4-dihydroxyhexanal
CID 59992906
3-hydroxytetradec-9-enal
CID 91388067
3-hydroxyhexadec-9-enal
CID 175100822
3,8-dihydroxyoctanal
CID 91337771
3,5,7-trihydroxyoctanal
CID 164710591

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methylsulfonyloctanal?
The IUPAC name of 3-hydroxy-6-methylsulfonyloctanal (CID 123747291) is 3-hydroxy-6-methylsulfonyloctanal.
What is the SMILES notation for 3-hydroxy-6-methylsulfonyloctanal?
The canonical SMILES for 3-hydroxy-6-methylsulfonyloctanal is CCC(CCC(O)CC=O)S(C)(=O)=O.
What is the InChIKey of 3-hydroxy-6-methylsulfonyloctanal?
The InChIKey is RLUJQWDUBSSDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-9(14(2,12)13)5-4-8(11)6-7-10/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-6-methylsulfonyloctanal?
3-hydroxy-6-methylsulfonyloctanal 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 3-hydroxy-6-methylsulfonyloctanal is sourced from PubChem (CID 123747291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).