[10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate

C21H15Br2N2O10S2+ — CID 87733845

IUPAC[10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate
SMILESO=C1C2C(=O)N(OS(=O)(=O)c3ccc(Br)cc3)C(=O)C2C2C[N+](=O)C(OS(=O)(=O)c3ccc(Br)cc3)C12
InChIInChI=1S/C21H15Br2N2O10S2/c22-10-1-5-12(6-2-10)36(30,31)34-21-16-14(9-24(21)29)15-17(18(16)26)20(28)25(19(15)27)35-37(32,33)13-7-3-11(23)4-8-13/h1-8,14-17,21H,9H2/q+1
InChIKeyWMYVCITZNONWIH-UHFFFAOYSA-N
MW679.30 g/mol
LogP1.77
Rot. Bonds6

About [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate

[10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate (PubChem CID 87733845) has the molecular formula C21H15Br2N2O10S2+ and a molecular weight of 679.30 g/mol. Its IUPAC name is [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate
PubChem CID87733845
Molecular FormulaC21H15Br2N2O10S2+
Molecular Weight679.30 g/mol
Exact Mass676.85
IUPAC Name[10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate
SMILESO=C1C2C(=O)N(OS(=O)(=O)c3ccc(Br)cc3)C(=O)C2C2C[N+](=O)C(OS(=O)(=O)c3ccc(Br)cc3)C12
InChIInChI=1S/C21H15Br2N2O10S2/c22-10-1-5-12(6-2-10)36(30,31)34-21-16-14(9-24(21)29)15-17(18(16)26)20(28)25(19(15)27)35-37(32,33)13-7-3-11(23)4-8-13/h1-8,14-17,21H,9H2/q+1
InChIKeyWMYVCITZNONWIH-UHFFFAOYSA-N
XLogP1.77
TPSA161.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate?
The IUPAC name of [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) is [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate.
What is the SMILES notation for [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate?
The canonical SMILES for [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate is O=C1C2C(=O)N(OS(=O)(=O)c3ccc(Br)cc3)C(=O)C2C2C[N+](=O)C(OS(=O)(=O)c3ccc(Br)cc3)C12.
What is the InChIKey of [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate?
The InChIKey is WMYVCITZNONWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2N2O10S2/c22-10-1-5-12(6-2-10)36(30,31)34-21-16-14(9-24(21)29)15-17(18(16)26)20(28)25(19(15)27)35-37(32,33)13-7-3-11(23)4-8-13/h1-8,14-17,21H,9H2/q+1.
What are the key properties of [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate?
[10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate has a molecular weight of 679.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(4-bromophenyl)sulfonyloxy-4,7,9,11-tetraoxo-10-aza-4-azoniatricyclo[6.3.0.02,6]undecan-5-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 87733845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).