3-(3-hydroxy-4-methylsulfonylphenyl)butanal

C11H14O4S — CID 117357863

IUPAC3-(3-hydroxy-4-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1ccc(S(C)(=O)=O)c(O)c1
InChIInChI=1S/C11H14O4S/c1-8(5-6-12)9-3-4-11(10(13)7-9)16(2,14)15/h3-4,6-8,13H,5H2,1-2H3
InChIKeyITBONXRVSUYLIM-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.49
Rot. Bonds4

About 3-(3-hydroxy-4-methylsulfonylphenyl)butanal

3-(3-hydroxy-4-methylsulfonylphenyl)butanal (PubChem CID 117357863) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methylsulfonylphenyl)butanal.

Molecular Properties

Compound Name3-(3-hydroxy-4-methylsulfonylphenyl)butanal
PubChem CID117357863
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(3-hydroxy-4-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1ccc(S(C)(=O)=O)c(O)c1
InChIInChI=1S/C11H14O4S/c1-8(5-6-12)9-3-4-11(10(13)7-9)16(2,14)15/h3-4,6-8,13H,5H2,1-2H3
InChIKeyITBONXRVSUYLIM-UHFFFAOYSA-N
XLogP1.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.49
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

3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-(2-hydroxy-6-methylsulfonylphenyl)butanal
CID 117357865
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
CID 117409970
3-(5-bromo-2-methylsulfonylphenyl)butanal
CID 117490531
[2-hydroxy-2-(3-hydroxy-4-methylsulfonylphenyl)ethyl] carbamate
CID 67826417
3-(3-amino-4-bromophenyl)butanal
CID 117107539
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117355560
3-(4-iodophenyl)butanal
CID 101197273
3-(4-aminophenyl)butanal
CID 143206837
3-chloro-3-(3,4-dihydroxyphenyl)propanal
CID 88598261
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methylsulfonylphenyl)butanal?
The IUPAC name of 3-(3-hydroxy-4-methylsulfonylphenyl)butanal (CID 117357863) is 3-(3-hydroxy-4-methylsulfonylphenyl)butanal.
What is the SMILES notation for 3-(3-hydroxy-4-methylsulfonylphenyl)butanal?
The canonical SMILES for 3-(3-hydroxy-4-methylsulfonylphenyl)butanal is CC(CC=O)c1ccc(S(C)(=O)=O)c(O)c1.
What is the InChIKey of 3-(3-hydroxy-4-methylsulfonylphenyl)butanal?
The InChIKey is ITBONXRVSUYLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8(5-6-12)9-3-4-11(10(13)7-9)16(2,14)15/h3-4,6-8,13H,5H2,1-2H3.
What are the key properties of 3-(3-hydroxy-4-methylsulfonylphenyl)butanal?
3-(3-hydroxy-4-methylsulfonylphenyl)butanal has a molecular weight of 242.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methylsulfonylphenyl)butanal is sourced from PubChem (CID 117357863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).