3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal

C16H16FO3PS — CID 142992237

IUPAC3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1ccc(C(CC=O)c2cc(F)cc(P)c2)cc1
InChIInChI=1S/C16H16FO3PS/c1-22(19,20)15-4-2-11(3-5-15)16(6-7-18)12-8-13(17)10-14(21)9-12/h2-5,7-10,16H,6,21H2,1H3
InChIKeyDVCTUNYVNSLFBI-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.45
Rot. Bonds5

About 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal

3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal (PubChem CID 142992237) has the molecular formula C16H16FO3PS and a molecular weight of 338.34 g/mol. Its IUPAC name is 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal
PubChem CID142992237
Molecular FormulaC16H16FO3PS
Molecular Weight338.34 g/mol
Exact Mass338.05
IUPAC Name3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal
SMILESCS(=O)(=O)c1ccc(C(CC=O)c2cc(F)cc(P)c2)cc1
InChIInChI=1S/C16H16FO3PS/c1-22(19,20)15-4-2-11(3-5-15)16(6-7-18)12-8-13(17)10-14(21)9-12/h2-5,7-10,16H,6,21H2,1H3
InChIKeyDVCTUNYVNSLFBI-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
CID 61084333
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 10054900
(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 69236088
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
benzene;1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethylimidazolidin-2-one
CID 142988868
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
(5-fluoro-3-pyridinyl)-(4-methylsulfonylphenyl)methanamine
CID 115804928
N-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43488878
5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine
CID 58305245
(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
CID 66908618
3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal?
The IUPAC name of 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal (CID 142992237) is 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal.
What is the SMILES notation for 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal?
The canonical SMILES for 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal is CS(=O)(=O)c1ccc(C(CC=O)c2cc(F)cc(P)c2)cc1.
What is the InChIKey of 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal?
The InChIKey is DVCTUNYVNSLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FO3PS/c1-22(19,20)15-4-2-11(3-5-15)16(6-7-18)12-8-13(17)10-14(21)9-12/h2-5,7-10,16H,6,21H2,1H3.
What are the key properties of 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal?
3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal has a molecular weight of 338.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-phosphanylphenyl)-3-(4-methylsulfonylphenyl)propanal is sourced from PubChem (CID 142992237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).