[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate

C15H15NO6S — CID 99962815

IUPAC[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1
InChIInChI=1S/C15H15NO6S/c1-8-2-4-9(5-3-8)23(19,20)22-16-14(17)12-10-6-7-11(21-10)13(12)15(16)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12-,13+/m1/s1
InChIKeyYWBAARVSTLNNML-LPWJVIDDSA-N
MW337.35 g/mol
LogP0.78
Rot. Bonds3

About [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate

[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate (PubChem CID 99962815) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
PubChem CID99962815
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1
InChIInChI=1S/C15H15NO6S/c1-8-2-4-9(5-3-8)23(19,20)22-16-14(17)12-10-6-7-11(21-10)13(12)15(16)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12-,13+/m1/s1
InChIKeyYWBAARVSTLNNML-LPWJVIDDSA-N
XLogP0.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
CID 87652081
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87854628
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
(3aR,4R,7R,7aS)-2-[(1S)-1-(4-methylphenyl)propyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98421910
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl] 4-nitrobenzenesulfonate
CID 98597952
[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate
CID 87733782

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate (CID 99962815) is [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1.
What is the InChIKey of [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate?
The InChIKey is YWBAARVSTLNNML-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-8-2-4-9(5-3-8)23(19,20)22-16-14(17)12-10-6-7-11(21-10)13(12)15(16)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate?
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate has a molecular weight of 337.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 99962815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).