3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal

C20H23FO4S — CID 59109009

IUPAC3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal
SMILESCOCc1cccc(Cc2cc(F)ccc2S(=O)(=O)CC(C)(C)C=O)c1
InChIInChI=1S/C20H23FO4S/c1-20(2,13-22)14-26(23,24)19-8-7-18(21)11-17(19)10-15-5-4-6-16(9-15)12-25-3/h4-9,11,13H,10,12,14H2,1-3H3
InChIKeyDNJRSDCXPVHDHT-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.56
Rot. Bonds8

About 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal

3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal (PubChem CID 59109009) has the molecular formula C20H23FO4S and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal
PubChem CID59109009
Molecular FormulaC20H23FO4S
Molecular Weight378.47 g/mol
Exact Mass378.13
IUPAC Name3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal
SMILESCOCc1cccc(Cc2cc(F)ccc2S(=O)(=O)CC(C)(C)C=O)c1
InChIInChI=1S/C20H23FO4S/c1-20(2,13-22)14-26(23,24)19-8-7-18(21)11-17(19)10-15-5-4-6-16(9-15)12-25-3/h4-9,11,13H,10,12,14H2,1-3H3
InChIKeyDNJRSDCXPVHDHT-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
Benzyl 3-[2-(4-fluorophenyl)ethylsulfonyl]propanoate
CID 155929847
[2-[2-(Acetyloxymethyl)phenyl]sulfonylphenyl]methyl acetate
CID 2802816
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 20728379
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal
CID 20728380
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
CID 20728381
1-[[4-(2-Ethylbutylsulfonyl)phenyl]methoxymethyl]-4-fluorobenzene
CID 58277261
3-[4-Fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal
CID 59108979
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropan-1-ol
CID 59109017
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal
CID 59109039
4-Fluoro-1-methylsulfonyl-2-[1-[3-[3-(trifluoromethyl)phenyl]sulfonylbutoxy]ethyl]benzene
CID 123504582
1-(2-Butyl-2-methylhexyl)sulfanyl-4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]benzene
CID 141896417

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
The IUPAC name of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal (CID 59109009) is 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal.
What is the SMILES notation for 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
The canonical SMILES for 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal is COCc1cccc(Cc2cc(F)ccc2S(=O)(=O)CC(C)(C)C=O)c1.
What is the InChIKey of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
The InChIKey is DNJRSDCXPVHDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4S/c1-20(2,13-22)14-26(23,24)19-8-7-18(21)11-17(19)10-15-5-4-6-16(9-15)12-25-3/h4-9,11,13H,10,12,14H2,1-3H3.
What are the key properties of 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal has a molecular weight of 378.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal is sourced from PubChem (CID 59109009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).