2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione

C15H10BrNO5S — CID 118467727

IUPAC2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione
SMILESCS(=O)(=O)c1cc(Br)c(O)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H10BrNO5S/c1-23(21,22)8-6-11(16)13(18)12(7-8)17-14(19)9-4-2-3-5-10(9)15(17)20/h2-7,18H,1H3
InChIKeyAKUGOYZFELBUFH-UHFFFAOYSA-N
MW396.22 g/mol
LogP2.36
Rot. Bonds2

About 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione

2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione (PubChem CID 118467727) has the molecular formula C15H10BrNO5S and a molecular weight of 396.22 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione
PubChem CID118467727
Molecular FormulaC15H10BrNO5S
Molecular Weight396.22 g/mol
Exact Mass394.95
IUPAC Name2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione
SMILESCS(=O)(=O)c1cc(Br)c(O)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H10BrNO5S/c1-23(21,22)8-6-11(16)13(18)12(7-8)17-14(19)9-4-2-3-5-10(9)15(17)20/h2-7,18H,1H3
InChIKeyAKUGOYZFELBUFH-UHFFFAOYSA-N
XLogP2.36
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione
CID 168518033
2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168518200
2-(3-bromo-5-chloro-4-hydroxyphenyl)isoindole-1,3-dione
CID 168517011
1-(3,5-dibromo-4-hydroxyphenyl)indole-2,3-dione
CID 158205454
4-chloro-3-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519429
2-(2,4-dihydroxyphenyl)isoindole-1,3-dione
CID 168516422
3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517197
2,5-bis(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 137429251
2-(2-hydroxy-5-phenylphenyl)isoindole-1,3-dione
CID 172816756
4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168518696
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
CID 168517217
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione (CID 118467727) is 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione is CS(=O)(=O)c1cc(Br)c(O)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione?
The InChIKey is AKUGOYZFELBUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO5S/c1-23(21,22)8-6-11(16)13(18)12(7-8)17-14(19)9-4-2-3-5-10(9)15(17)20/h2-7,18H,1H3.
What are the key properties of 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione?
2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione has a molecular weight of 396.22 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 118467727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).