(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate

C15H15NO5S — CID 87853838

IUPAC(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C3=C(CCCC3)C2=O)cc1
InChIInChI=1S/C15H15NO5S/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/h6-9H,2-5H2,1H3
InChIKeyJYEZECFSRWBJPZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.85
Rot. Bonds3

About (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate (PubChem CID 87853838) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
PubChem CID87853838
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C3=C(CCCC3)C2=O)cc1
InChIInChI=1S/C15H15NO5S/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/h6-9H,2-5H2,1H3
InChIKeyJYEZECFSRWBJPZ-UHFFFAOYSA-N
XLogP1.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
CID 20671175
(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
CID 87566244
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
CID 139975695
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 134358884
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
CID 87652081
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate (CID 87853838) is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)C3=C(CCCC3)C2=O)cc1.
What is the InChIKey of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate?
The InChIKey is JYEZECFSRWBJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/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/h6-9H,2-5H2,1H3.
What are the key properties of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate?
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87853838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).