(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate

C15H11NO5S — CID 2173330

IUPAC(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C15H11NO5S/c1-10-6-8-11(9-7-10)22(19,20)21-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3
InChIKeyMMZCYVBYIOUFEO-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.91
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate

(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate (PubChem CID 2173330) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
PubChem CID2173330
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C15H11NO5S/c1-10-6-8-11(9-7-10)22(19,20)21-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3
InChIKeyMMZCYVBYIOUFEO-UHFFFAOYSA-N
XLogP1.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate (CID 2173330) is (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
The InChIKey is MMZCYVBYIOUFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-10-6-8-11(9-7-10)22(19,20)21-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate has a molecular weight of 317.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2173330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).