[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate

C21H19NO5S — CID 2925001

IUPAC[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H19NO5S/c1-14-10-12-15(13-11-14)28(25,26)27-19-9-5-4-8-18(19)22-20(23)16-6-2-3-7-17(16)21(22)24/h2-5,8-13,16-17H,6-7H2,1H3
InChIKeyGARPTKXFJSNZBT-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.22
Rot. Bonds4

About [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate

[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2925001) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID2925001
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H19NO5S/c1-14-10-12-15(13-11-14)28(25,26)27-19-9-5-4-8-18(19)22-20(23)16-6-2-3-7-17(16)21(22)24/h2-5,8-13,16-17H,6-7H2,1H3
InChIKeyGARPTKXFJSNZBT-UHFFFAOYSA-N
XLogP3.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate (CID 2925001) is [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is GARPTKXFJSNZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-14-10-12-15(13-11-14)28(25,26)27-19-9-5-4-8-18(19)22-20(23)16-6-2-3-7-17(16)21(22)24/h2-5,8-13,16-17H,6-7H2,1H3.
What are the key properties of [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate?
[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 397.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2925001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).