2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione

C16H12FNO4S — CID 86711602

IUPAC2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C16H12FNO4S/c1-23(21,22)14-7-6-10(8-13(14)17)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3
InChIKeyAYPUEBKRPGRJQK-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.03
Rot. Bonds3

About 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione

2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione (PubChem CID 86711602) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione
PubChem CID86711602
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C16H12FNO4S/c1-23(21,22)14-7-6-10(8-13(14)17)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3
InChIKeyAYPUEBKRPGRJQK-UHFFFAOYSA-N
XLogP2.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 22481659
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
CID 174530184
2-[[3-(4-fluorophenyl)phenyl]methyl]isoindole-1,3-dione
CID 174552693
4-amino-2-[(3-fluoro-4-methylphenyl)methyl]isoindole-1,3-dione
CID 63644863
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(2,3,5,6-tetrafluorophenyl)methyl]isoindole-1,3-dione
CID 126720986
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione (CID 86711602) is 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione?
The InChIKey is AYPUEBKRPGRJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-23(21,22)14-7-6-10(8-13(14)17)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione?
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione has a molecular weight of 333.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 86711602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).