2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione

C16H12ClNO4S — CID 168518033

IUPAC2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione
SMILESCc1cc(S(C)(=O)=O)cc(N2C(=O)c3ccccc3C2=O)c1Cl
InChIInChI=1S/C16H12ClNO4S/c1-9-7-10(23(2,21)22)8-13(14(9)17)18-15(19)11-5-3-4-6-12(11)16(18)20/h3-8H,1-2H3
InChIKeyZLZRJGOILBANRK-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.85
Rot. Bonds2

About 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione

2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione (PubChem CID 168518033) has the molecular formula C16H12ClNO4S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione
PubChem CID168518033
Molecular FormulaC16H12ClNO4S
Molecular Weight349.80 g/mol
Exact Mass349.02
IUPAC Name2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione
SMILESCc1cc(S(C)(=O)=O)cc(N2C(=O)c3ccccc3C2=O)c1Cl
InChIInChI=1S/C16H12ClNO4S/c1-9-7-10(23(2,21)22)8-13(14(9)17)18-15(19)11-5-3-4-6-12(11)16(18)20/h3-8H,1-2H3
InChIKeyZLZRJGOILBANRK-UHFFFAOYSA-N
XLogP2.85
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.85
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

2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione
CID 118467727
4-chloro-3-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519429
2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168518200
2-chloro-3-methyl-5-methylsulfonylaniline
CID 45156896
2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
CID 101438439
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976
3,5-dichloro-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519790
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
2-(2,4-dibromo-3,5-dichlorophenyl)isoindole-1,3-dione
CID 168516524
2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516254
N-[5-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]methanesulfonamide
CID 110352312
2-(4-bromo-2-chloro-6-methylphenyl)isoindole-1,3-dione
CID 168516145

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione (CID 168518033) is 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione is Cc1cc(S(C)(=O)=O)cc(N2C(=O)c3ccccc3C2=O)c1Cl.
What is the InChIKey of 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione?
The InChIKey is ZLZRJGOILBANRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4S/c1-9-7-10(23(2,21)22)8-13(14(9)17)18-15(19)11-5-3-4-6-12(11)16(18)20/h3-8H,1-2H3.
What are the key properties of 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione?
2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione has a molecular weight of 349.80 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168518033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).