4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid

C15H11NO5S — CID 168511809

IUPAC4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
SMILESCc1cc(N2C(=O)c3ccccc3C2=O)ccc1S(=O)(=O)O
InChIInChI=1S/C15H11NO5S/c1-9-8-10(6-7-13(9)22(19,20)21)16-14(17)11-4-2-3-5-12(11)15(16)18/h2-8H,1H3,(H,19,20,21)
InChIKeyONSWMZHIWRCLDF-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.04
Rot. Bonds2

About 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid

4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid (PubChem CID 168511809) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
PubChem CID168511809
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
SMILESCc1cc(N2C(=O)c3ccccc3C2=O)ccc1S(=O)(=O)O
InChIInChI=1S/C15H11NO5S/c1-9-8-10(6-7-13(9)22(19,20)21)16-14(17)11-4-2-3-5-12(11)15(16)18/h2-8H,1H3,(H,19,20,21)
InChIKeyONSWMZHIWRCLDF-UHFFFAOYSA-N
XLogP2.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.04
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

4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
N-[5-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]methanesulfonamide
CID 110352312
phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate
CID 168518780
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
CID 168518349
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
4-acetamido-2-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168516133
2,5-bis(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 137429251
2-(4-tert-butyl-3-hydroxyphenyl)isoindole-1,3-dione
CID 59395003
4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide
CID 87384764

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid (CID 168511809) is 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid is Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1S(=O)(=O)O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid?
The InChIKey is ONSWMZHIWRCLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-9-8-10(6-7-13(9)22(19,20)21)16-14(17)11-4-2-3-5-12(11)15(16)18/h2-8H,1H3,(H,19,20,21).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid?
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid has a molecular weight of 317.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid is sourced from PubChem (CID 168511809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).