3-(2-hydroxy-6-methylsulfonylphenyl)butanal

C11H14O4S — CID 117357865

IUPAC3-(2-hydroxy-6-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1c(O)cccc1S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-8(6-7-12)11-9(13)4-3-5-10(11)16(2,14)15/h3-5,7-8,13H,6H2,1-2H3
InChIKeyPCIMVCXNAFMTSO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.49
Rot. Bonds4

About 3-(2-hydroxy-6-methylsulfonylphenyl)butanal

3-(2-hydroxy-6-methylsulfonylphenyl)butanal (PubChem CID 117357865) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(2-hydroxy-6-methylsulfonylphenyl)butanal.

Molecular Properties

Compound Name3-(2-hydroxy-6-methylsulfonylphenyl)butanal
PubChem CID117357865
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(2-hydroxy-6-methylsulfonylphenyl)butanal
SMILESCC(CC=O)c1c(O)cccc1S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-8(6-7-12)11-9(13)4-3-5-10(11)16(2,14)15/h3-5,7-8,13H,6H2,1-2H3
InChIKeyPCIMVCXNAFMTSO-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

2-(1-hydroxyethyl)-3-methylsulfonylphenol
CID 117308118
3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
CID 117335856
3-(2,3-difluoro-4-methylsulfonylphenyl)butanal
CID 117409970
3-(5-bromo-2-methylsulfonylphenyl)butanal
CID 117490531
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
2,6-bis(methylsulfonyl)benzaldehyde
CID 125449383
3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399286
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117355560
3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide
CID 20546233
N-[2-hydroxy-6-(4-oxobutan-2-yl)phenyl]acetamide
CID 117315615
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-6-methylsulfonylphenyl)butanal?
The IUPAC name of 3-(2-hydroxy-6-methylsulfonylphenyl)butanal (CID 117357865) is 3-(2-hydroxy-6-methylsulfonylphenyl)butanal.
What is the SMILES notation for 3-(2-hydroxy-6-methylsulfonylphenyl)butanal?
The canonical SMILES for 3-(2-hydroxy-6-methylsulfonylphenyl)butanal is CC(CC=O)c1c(O)cccc1S(C)(=O)=O.
What is the InChIKey of 3-(2-hydroxy-6-methylsulfonylphenyl)butanal?
The InChIKey is PCIMVCXNAFMTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8(6-7-12)11-9(13)4-3-5-10(11)16(2,14)15/h3-5,7-8,13H,6H2,1-2H3.
What are the key properties of 3-(2-hydroxy-6-methylsulfonylphenyl)butanal?
3-(2-hydroxy-6-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-(2-hydroxy-6-methylsulfonylphenyl)butanal is sourced from PubChem (CID 117357865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).