3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid

C14H9NO5S — CID 168515939

IUPAC3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H9NO5S/c16-13-11-6-1-2-7-12(11)14(17)15(13)9-4-3-5-10(8-9)21(18,19)20/h1-8H,(H,18,19,20)
InChIKeyCXKLWWUKXRNIHJ-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.73
Rot. Bonds2

About 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid

3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid (PubChem CID 168515939) has the molecular formula C14H9NO5S and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
PubChem CID168515939
Molecular FormulaC14H9NO5S
Molecular Weight303.30 g/mol
Exact Mass303.02
IUPAC Name3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H9NO5S/c16-13-11-6-1-2-7-12(11)14(17)15(13)9-4-3-5-10(8-9)21(18,19)20/h1-8H,(H,18,19,20)
InChIKeyCXKLWWUKXRNIHJ-UHFFFAOYSA-N
XLogP1.73
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 68786038
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzenesulfonamide
CID 110352274
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
CID 4155105
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
CID 91745874
4-(benzenesulfonyloxy)-3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168518696
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[3-(dimethylsulfamoylamino)phenyl]-1,3-dioxoisoindole
CID 110352273

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid (CID 168515939) is 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid is O=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
The InChIKey is CXKLWWUKXRNIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5S/c16-13-11-6-1-2-7-12(11)14(17)15(13)9-4-3-5-10(8-9)21(18,19)20/h1-8H,(H,18,19,20).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid?
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid has a molecular weight of 303.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 168515939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).