4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione

C9H7ClN2O4S — CID 63665376

IUPAC4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(S(=O)(=O)CCl)C2=O
InChIInChI=1S/C9H7ClN2O4S/c10-4-17(15,16)12-8(13)5-2-1-3-6(11)7(5)9(12)14/h1-3H,4,11H2
InChIKeySUFXPDFBJYCUBQ-UHFFFAOYSA-N
MW274.68 g/mol
LogP0.39
Rot. Bonds2

About 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione

4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione (PubChem CID 63665376) has the molecular formula C9H7ClN2O4S and a molecular weight of 274.68 g/mol. Its IUPAC name is 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione
PubChem CID63665376
Molecular FormulaC9H7ClN2O4S
Molecular Weight274.68 g/mol
Exact Mass273.98
IUPAC Name4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(S(=O)(=O)CCl)C2=O
InChIInChI=1S/C9H7ClN2O4S/c10-4-17(15,16)12-8(13)5-2-1-3-6(11)7(5)9(12)14/h1-3H,4,11H2
InChIKeySUFXPDFBJYCUBQ-UHFFFAOYSA-N
XLogP0.39
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione (CID 63665376) is 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(S(=O)(=O)CCl)C2=O.
What is the InChIKey of 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione?
The InChIKey is SUFXPDFBJYCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O4S/c10-4-17(15,16)12-8(13)5-2-1-3-6(11)7(5)9(12)14/h1-3H,4,11H2.
What are the key properties of 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione?
4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione has a molecular weight of 274.68 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(chloromethylsulfonyl)isoindole-1,3-dione is sourced from PubChem (CID 63665376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).