4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide

C14H8BrNO4S — CID 87384764

IUPAC4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Br)cc1
InChIInChI=1S/C14H8BrNO4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H
InChIKeyVIVFDRHXKDRPFA-UHFFFAOYSA-N
MW366.19 g/mol
LogP2.57
Rot. Bonds2

About 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide

4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide (PubChem CID 87384764) has the molecular formula C14H8BrNO4S and a molecular weight of 366.19 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide
PubChem CID87384764
Molecular FormulaC14H8BrNO4S
Molecular Weight366.19 g/mol
Exact Mass364.94
IUPAC Name4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Br)cc1
InChIInChI=1S/C14H8BrNO4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H
InChIKeyVIVFDRHXKDRPFA-UHFFFAOYSA-N
XLogP2.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.57
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-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
CID 168517806
2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione
CID 168518809
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
CID 680996
2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
CID 2060118
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
CID 168518349
4-[5,7,12,14-tetraoxo-13-(4-sulfonatophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonate
CID 132504062
N-(1-adamantyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519033
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095
N-(3-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 91937827

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide (CID 87384764) is 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide is O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Br)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide?
The InChIKey is VIVFDRHXKDRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO4S/c15-21(19,20)10-7-5-9(6-8-10)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide?
4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide has a molecular weight of 366.19 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide is sourced from PubChem (CID 87384764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).