(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate

C16H19NO5S — CID 87854628

IUPAC(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C3CCC(C)CC3C2=O)cc1
InChIInChI=1S/C16H19NO5S/c1-10-3-6-12(7-4-10)23(20,21)22-17-15(18)13-8-5-11(2)9-14(13)16(17)19/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3
InChIKeyFVTOCAIIMVKAKN-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.04
Rot. Bonds3

About (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate

(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate (PubChem CID 87854628) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
PubChem CID87854628
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C3CCC(C)CC3C2=O)cc1
InChIInChI=1S/C16H19NO5S/c1-10-3-6-12(7-4-10)23(20,21)22-17-15(18)13-8-5-11(2)9-14(13)16(17)19/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3
InChIKeyFVTOCAIIMVKAKN-UHFFFAOYSA-N
XLogP2.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.04
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 (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate (CID 87854628) is (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)C3CCC(C)CC3C2=O)cc1.
What is the InChIKey of (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate?
The InChIKey is FVTOCAIIMVKAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-10-3-6-12(7-4-10)23(20,21)22-17-15(18)13-8-5-11(2)9-14(13)16(17)19/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3.
What are the key properties of (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate?
(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate has a molecular weight of 337.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87854628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).