3-(4-methylphenyl)sulfonyl-2-oxopropanal

C10H10O4S — CID 174250948

IUPAC3-(4-methylphenyl)sulfonyl-2-oxopropanal
SMILESCc1ccc(S(=O)(=O)CC(=O)C=O)cc1
InChIInChI=1S/C10H10O4S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-6H,7H2,1H3
InChIKeyMOMTZXNQEHKAFZ-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.54
Rot. Bonds4

About 3-(4-methylphenyl)sulfonyl-2-oxopropanal

3-(4-methylphenyl)sulfonyl-2-oxopropanal (PubChem CID 174250948) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-2-oxopropanal.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-2-oxopropanal
PubChem CID174250948
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name3-(4-methylphenyl)sulfonyl-2-oxopropanal
SMILESCc1ccc(S(=O)(=O)CC(=O)C=O)cc1
InChIInChI=1S/C10H10O4S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-6H,7H2,1H3
InChIKeyMOMTZXNQEHKAFZ-UHFFFAOYSA-N
XLogP0.54
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methylphenyl)sulfonyl-2-oxopropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoic acid;bis(prop-1-ene)
CID 144994130
1-(4-methylphenyl)sulfonylhex-5-en-2-one
CID 71446085
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
N-(2-aminoethyl)-2-(4-methylphenyl)sulfonylacetamide
CID 64697569
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
2-(4-methylphenyl)sulfonyl-N-propylacetamide
CID 3481576
2-(4-methylphenyl)sulfonyl-N,N-dipropylacetamide
CID 17309433
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
CID 2794668
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-2-oxopropanal?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-2-oxopropanal (CID 174250948) is 3-(4-methylphenyl)sulfonyl-2-oxopropanal.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-2-oxopropanal?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-2-oxopropanal is Cc1ccc(S(=O)(=O)CC(=O)C=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-2-oxopropanal?
The InChIKey is MOMTZXNQEHKAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-6H,7H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-2-oxopropanal?
3-(4-methylphenyl)sulfonyl-2-oxopropanal has a molecular weight of 226.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-2-oxopropanal is sourced from PubChem (CID 174250948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).