[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate

C20H12Cl2N2O10S2 — CID 87734502

IUPAC[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate
SMILESO=C1C2C(C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1)C1C(=O)N(OS(=O)(=O)c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C20H12Cl2N2O10S2/c21-9-1-5-11(6-2-9)35(29,30)33-23-17(25)13-14(18(23)26)16-15(13)19(27)24(20(16)28)34-36(31,32)12-7-3-10(22)4-8-12/h1-8,13-16H
InChIKeyAQUWCAHMMUFEQL-UHFFFAOYSA-N
MW575.36 g/mol
LogP1.15
Rot. Bonds6

About [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate

[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate (PubChem CID 87734502) has the molecular formula C20H12Cl2N2O10S2 and a molecular weight of 575.36 g/mol. Its IUPAC name is [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate
PubChem CID87734502
Molecular FormulaC20H12Cl2N2O10S2
Molecular Weight575.36 g/mol
Exact Mass573.93
IUPAC Name[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate
SMILESO=C1C2C(C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1)C1C(=O)N(OS(=O)(=O)c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C20H12Cl2N2O10S2/c21-9-1-5-11(6-2-9)35(29,30)33-23-17(25)13-14(18(23)26)16-15(13)19(27)24(20(16)28)34-36(31,32)12-7-3-10(22)4-8-12/h1-8,13-16H
InChIKeyAQUWCAHMMUFEQL-UHFFFAOYSA-N
XLogP1.15
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-chlorobenzenesulfonate
CID 91046608
[(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
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87854628
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
CID 20671175
[10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate
CID 87733845
[6-(dimethylcarbamoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] 4-chlorobenzenesulfonate
CID 51056684
2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate
CID 118022081

Frequently Asked Questions

What is the IUPAC name of [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate?
The IUPAC name of [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate (CID 87734502) is [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate is O=C1C2C(C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1)C1C(=O)N(OS(=O)(=O)c3ccc(Cl)cc3)C(=O)C21.
What is the InChIKey of [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate?
The InChIKey is AQUWCAHMMUFEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O10S2/c21-9-1-5-11(6-2-9)35(29,30)33-23-17(25)13-14(18(23)26)16-15(13)19(27)24(20(16)28)34-36(31,32)12-7-3-10(22)4-8-12/h1-8,13-16H.
What are the key properties of [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate?
[9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate has a molecular weight of 575.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-chlorophenyl)sulfonyloxy-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 87734502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).