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

C19H21FO3S — CID 59108979

IUPAC3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal
SMILESCc1cccc(Cc2cc(F)ccc2S(=O)(=O)CC(C)(C)C=O)c1
InChIInChI=1S/C19H21FO3S/c1-14-5-4-6-15(9-14)10-16-11-17(20)7-8-18(16)24(22,23)13-19(2,3)12-21/h4-9,11-12H,10,13H2,1-3H3
InChIKeyFFZCKQYGQPETFK-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.72
Rot. Bonds6

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

3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal (PubChem CID 59108979) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal
PubChem CID59108979
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal
SMILESCc1cccc(Cc2cc(F)ccc2S(=O)(=O)CC(C)(C)C=O)c1
InChIInChI=1S/C19H21FO3S/c1-14-5-4-6-15(9-14)10-16-11-17(20)7-8-18(16)24(22,23)13-19(2,3)12-21/h4-9,11-12H,10,13H2,1-3H3
InChIKeyFFZCKQYGQPETFK-UHFFFAOYSA-N
XLogP3.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
The IUPAC name of 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal (CID 59108979) is 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal.
What is the SMILES notation for 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
The canonical SMILES for 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal is Cc1cccc(Cc2cc(F)ccc2S(=O)(=O)CC(C)(C)C=O)c1.
What is the InChIKey of 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
The InChIKey is FFZCKQYGQPETFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S/c1-14-5-4-6-15(9-14)10-16-11-17(20)7-8-18(16)24(22,23)13-19(2,3)12-21/h4-9,11-12H,10,13H2,1-3H3.
What are the key properties of 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal?
3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal has a molecular weight of 348.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfonyl-2,2-dimethylpropanal is sourced from PubChem (CID 59108979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).