2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal

C28H24O3S — CID 123934939

IUPAC2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal
SMILESCc1ccc(S(=O)(=O)C(C=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H24O3S/c1-22-17-19-26(20-18-22)32(30,31)27(21-29)28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21,27H,1H3
InChIKeyCWDFZFZJNJPASP-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.37
Rot. Bonds7

About 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal

2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal (PubChem CID 123934939) has the molecular formula C28H24O3S and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal
PubChem CID123934939
Molecular FormulaC28H24O3S
Molecular Weight440.56 g/mol
Exact Mass440.14
IUPAC Name2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal
SMILESCc1ccc(S(=O)(=O)C(C=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H24O3S/c1-22-17-19-26(20-18-22)32(30,31)27(21-29)28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21,27H,1H3
InChIKeyCWDFZFZJNJPASP-UHFFFAOYSA-N
XLogP5.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal
CID 88704819
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
CID 138985202
[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
CID 174579551
1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene
CID 11103130
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
N-[2,2-dimethyl-1-(4-methylphenyl)sulfonylpropyl]formamide
CID 11032895
1-chloro-2-methyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10849115
3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one
CID 15700556
1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene
CID 15211590

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal (CID 123934939) is 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal is Cc1ccc(S(=O)(=O)C(C=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal?
The InChIKey is CWDFZFZJNJPASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3S/c1-22-17-19-26(20-18-22)32(30,31)27(21-29)28(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21,27H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal?
2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal has a molecular weight of 440.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal is sourced from PubChem (CID 123934939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).