3-(3-hydroxy-2-methylsulfonylphenyl)propanal

C10H12O4S — CID 117328828

IUPAC3-(3-hydroxy-2-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1c(O)cccc1CCC=O
InChIInChI=1S/C10H12O4S/c1-15(13,14)10-8(5-3-7-11)4-2-6-9(10)12/h2,4,6-7,12H,3,5H2,1H3
InChIKeyZQWGCLGSLISABD-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.93
Rot. Bonds4

About 3-(3-hydroxy-2-methylsulfonylphenyl)propanal

3-(3-hydroxy-2-methylsulfonylphenyl)propanal (PubChem CID 117328828) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylsulfonylphenyl)propanal
PubChem CID117328828
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-(3-hydroxy-2-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1c(O)cccc1CCC=O
InChIInChI=1S/C10H12O4S/c1-15(13,14)10-8(5-3-7-11)4-2-6-9(10)12/h2,4,6-7,12H,3,5H2,1H3
InChIKeyZQWGCLGSLISABD-UHFFFAOYSA-N
XLogP0.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.93
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

1-(3-hydroxy-2-methylsulfonylphenyl)propan-2-one
CID 117328853
3-(aminooxymethyl)-2-methylsulfonylphenol
CID 117309189
(3-hydroxy-2-methylsulfonylphenyl)methanesulfonyl chloride
CID 117458220
3-[(1-aminocyclopropyl)methyl]-2-methylsulfonylphenol
CID 117355624
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
2-methylsulfonyl-3-(piperidin-4-ylmethyl)phenol
CID 117426876
3-(3-fluoro-2-hydroxyphenyl)propanal
CID 117276587
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112
3-(2-methylphenyl)propanal
CID 15191870
3-[3-[2-(2,6-dimethylphenyl)ethenyl]-2-methylphenyl]propanal
CID 90859699
ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
CID 134632303

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylsulfonylphenyl)propanal?
The IUPAC name of 3-(3-hydroxy-2-methylsulfonylphenyl)propanal (CID 117328828) is 3-(3-hydroxy-2-methylsulfonylphenyl)propanal.
What is the SMILES notation for 3-(3-hydroxy-2-methylsulfonylphenyl)propanal?
The canonical SMILES for 3-(3-hydroxy-2-methylsulfonylphenyl)propanal is CS(=O)(=O)c1c(O)cccc1CCC=O.
What is the InChIKey of 3-(3-hydroxy-2-methylsulfonylphenyl)propanal?
The InChIKey is ZQWGCLGSLISABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-15(13,14)10-8(5-3-7-11)4-2-6-9(10)12/h2,4,6-7,12H,3,5H2,1H3.
What are the key properties of 3-(3-hydroxy-2-methylsulfonylphenyl)propanal?
3-(3-hydroxy-2-methylsulfonylphenyl)propanal has a molecular weight of 228.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylsulfonylphenyl)propanal is sourced from PubChem (CID 117328828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).