[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate

C16H15NO5S — CID 129438810

IUPAC[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C16H15NO5S/c1-9-2-6-12(7-3-9)23(20,21)22-17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-7,10-11,13-14H,8H2,1H3/t10-,11-,13+,14+/m0/s1
InChIKeyIQTRBJRORQFYLN-CDGCEXEKSA-N
MW333.37 g/mol
LogP1.42
Rot. Bonds3

About [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate

[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate (PubChem CID 129438810) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
PubChem CID129438810
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C16H15NO5S/c1-9-2-6-12(7-3-9)23(20,21)22-17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-7,10-11,13-14H,8H2,1H3/t10-,11-,13+,14+/m0/s1
InChIKeyIQTRBJRORQFYLN-CDGCEXEKSA-N
XLogP1.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
CID 87652081
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87854628
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate
CID 87734502
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
(3,4-dihexyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 58836407
[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
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) [4-(trifluoromethyl)phenyl] sulfate
CID 141235202
[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
CID 147279326
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate (CID 129438810) is [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate?
The InChIKey is IQTRBJRORQFYLN-CDGCEXEKSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-9-2-6-12(7-3-9)23(20,21)22-17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-7,10-11,13-14H,8H2,1H3/t10-,11-,13+,14+/m0/s1.
What are the key properties of [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate?
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate has a molecular weight of 333.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 129438810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).