2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde

C23H22O7S3 — CID 150870530

IUPAC2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde
SMILESCS(=O)(=O)c1ccc(C(C=O)(c2ccc(S(C)(=O)=O)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H22O7S3/c1-31(25,26)20-10-4-17(5-11-20)23(16-24,18-6-12-21(13-7-18)32(2,27)28)19-8-14-22(15-9-19)33(3,29)30/h4-16H,1-3H3
InChIKeyKTYGAENFNHPSCP-UHFFFAOYSA-N
MW506.62 g/mol
LogP2.43
Rot. Bonds7

About 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde

2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde (PubChem CID 150870530) has the molecular formula C23H22O7S3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde.

Molecular Properties

Compound Name2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde
PubChem CID150870530
Molecular FormulaC23H22O7S3
Molecular Weight506.62 g/mol
Exact Mass506.05
IUPAC Name2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde
SMILESCS(=O)(=O)c1ccc(C(C=O)(c2ccc(S(C)(=O)=O)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H22O7S3/c1-31(25,26)20-10-4-17(5-11-20)23(16-24,18-6-12-21(13-7-18)32(2,27)28)19-8-14-22(15-9-19)33(3,29)30/h4-16H,1-3H3
InChIKeyKTYGAENFNHPSCP-UHFFFAOYSA-N
XLogP2.43
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enone
CID 9883822
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
(E)-1-(4-(Methylsulfonyl)phenyl)-2,3-diphenylprop-2-en-1-one
CID 46933946
(Z)-1-(4-(Methylsulfonyl)phenyl)-2,3-diphenylprop-2-en-1-one
CID 46934094
2-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-3-phenyl-cyclobut-2-enone
CID 18969753
6,6-Dimethyl-2-[4-(4-methylsulfonylphenyl)phenyl]cyclohex-2-ene-1,4-dione
CID 46904848
6,6-Dimethyl-2-[2-(4-methylsulfonylphenyl)phenyl]cyclohex-2-ene-1,4-dione
CID 46904855
(2R)-4,4-bis(benzenesulfonyl)-2-(4-fluorophenyl)-2-methylbutanal
CID 71467076
(3S)-4,4-bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
CID 135060781
4,4-Bis(benzenesulfonyl)-4-fluoro-3-phenylbutanal
CID 135070962
4-[2-(4-Tert-butylphenyl)sulfonyl-1-fluoroethyl]benzaldehyde
CID 154714010
(5R,6S)-5-(4-tert-butylphenyl)sulfonyl-6-fluoro-6-phenylhexan-2-one
CID 154715284

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde?
The IUPAC name of 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde (CID 150870530) is 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde.
What is the SMILES notation for 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde?
The canonical SMILES for 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde is CS(=O)(=O)c1ccc(C(C=O)(c2ccc(S(C)(=O)=O)cc2)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde?
The InChIKey is KTYGAENFNHPSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7S3/c1-31(25,26)20-10-4-17(5-11-20)23(16-24,18-6-12-21(13-7-18)32(2,27)28)19-8-14-22(15-9-19)33(3,29)30/h4-16H,1-3H3.
What are the key properties of 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde?
2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde has a molecular weight of 506.62 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde is sourced from PubChem (CID 150870530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).