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

C15H11NO5S — CID 87537292

IUPAC(1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C15H11NO5S/c1-9-4-2-3-5-13(9)22(19,20)21-10-6-7-11-12(8-10)15(18)16-14(11)17/h2-8H,1H3,(H,16,17,18)
InChIKeyRIFOYJMNILKGBW-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.65
Rot. Bonds3

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

(1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate (PubChem CID 87537292) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate
PubChem CID87537292
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name(1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C15H11NO5S/c1-9-4-2-3-5-13(9)22(19,20)21-10-6-7-11-12(8-10)15(18)16-14(11)17/h2-8H,1H3,(H,16,17,18)
InChIKeyRIFOYJMNILKGBW-UHFFFAOYSA-N
XLogP1.65
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate (CID 87537292) is (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)Oc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate?
The InChIKey is RIFOYJMNILKGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-9-4-2-3-5-13(9)22(19,20)21-10-6-7-11-12(8-10)15(18)16-14(11)17/h2-8H,1H3,(H,16,17,18).
What are the key properties of (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate?
(1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate has a molecular weight of 317.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-5-yl) 2-methylbenzenesulfonate is sourced from PubChem (CID 87537292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).