phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate

C21H15NO5S — CID 168518780

IUPACphenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate
SMILESCc1ccc(N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C21H15NO5S/c1-14-11-12-15(22-20(23)17-9-5-6-10-18(17)21(22)24)13-19(14)28(25,26)27-16-7-3-2-4-8-16/h2-13H,1H3
InChIKeyGANBERPDHCQTOJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.56
Rot. Bonds4

About phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate

phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate (PubChem CID 168518780) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate
PubChem CID168518780
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Namephenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate
SMILESCc1ccc(N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C21H15NO5S/c1-14-11-12-15(22-20(23)17-9-5-6-10-18(17)21(22)24)13-19(14)28(25,26)27-16-7-3-2-4-8-16/h2-13H,1H3
InChIKeyGANBERPDHCQTOJ-UHFFFAOYSA-N
XLogP3.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
N-[5-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]methanesulfonamide
CID 110352312
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
N-[5-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]-2-phenoxyacetamide
CID 110352302
2,5-bis(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 137429251
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylbenzenesulfonamide
CID 110352354
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
phenyl 2-(4-tert-butylphenyl)benzenesulfonate
CID 162180736

Frequently Asked Questions

What is the IUPAC name of phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate?
The IUPAC name of phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate (CID 168518780) is phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate.
What is the SMILES notation for phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate?
The canonical SMILES for phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate is Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate?
The InChIKey is GANBERPDHCQTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c1-14-11-12-15(22-20(23)17-9-5-6-10-18(17)21(22)24)13-19(14)28(25,26)27-16-7-3-2-4-8-16/h2-13H,1H3.
What are the key properties of phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate?
phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate has a molecular weight of 393.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate is sourced from PubChem (CID 168518780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).