2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde

C25H26O6S — CID 88620158

IUPAC2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde
SMILESCOc1ccc(C(CC(O)S(=O)(=O)CC=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H26O6S/c1-30-22-12-8-20(9-13-22)25(19-6-4-3-5-7-19,18-24(27)32(28,29)17-16-26)21-10-14-23(31-2)15-11-21/h3-16,24,27H,17-18H2,1-2H3
InChIKeyJBMPDWFLFASYPV-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.36
Rot. Bonds10

About 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde

2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde (PubChem CID 88620158) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde.

Molecular Properties

Compound Name2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde
PubChem CID88620158
Molecular FormulaC25H26O6S
Molecular Weight454.54 g/mol
Exact Mass454.15
IUPAC Name2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde
SMILESCOc1ccc(C(CC(O)S(=O)(=O)CC=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H26O6S/c1-30-22-12-8-20(9-13-22)25(19-6-4-3-5-7-19,18-24(27)32(28,29)17-16-26)21-10-14-23(31-2)15-11-21/h3-16,24,27H,17-18H2,1-2H3
InChIKeyJBMPDWFLFASYPV-UHFFFAOYSA-N
XLogP3.36
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
2-fluoro-4-(4-methoxyphenyl)-4-(4-methylphenyl)-4-phenylbutan-1-amine
CID 71716896
1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol;methane;uranium
CID 159393710
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal
CID 143030464
anisole;butane;2,2-dimethylpropanal
CID 142135610
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
N-[3-hydroxy-1-(4-methoxyphenyl)-3,3-diphenylpropyl]acetamide
CID 26745
2-[(S)-(4-methoxyphenyl)sulfinyl]-1,1-diphenylethanol
CID 11864321

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde?
The IUPAC name of 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde (CID 88620158) is 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde.
What is the SMILES notation for 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde?
The canonical SMILES for 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde is COc1ccc(C(CC(O)S(=O)(=O)CC=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde?
The InChIKey is JBMPDWFLFASYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6S/c1-30-22-12-8-20(9-13-22)25(19-6-4-3-5-7-19,18-24(27)32(28,29)17-16-26)21-10-14-23(31-2)15-11-21/h3-16,24,27H,17-18H2,1-2H3.
What are the key properties of 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde?
2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde has a molecular weight of 454.54 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylacetaldehyde is sourced from PubChem (CID 88620158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).