(1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride

C9H8Br2ClNO3S — CID 98555028

IUPAC(1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride
SMILESO=C1[C@@H]2[C@H]3[C@@H](Br)[C@@H](Br)[C@@H]3C=C[C@@H]2N1S(=O)(=O)Cl
InChIInChI=1S/C9H8Br2ClNO3S/c10-7-3-1-2-4-6(5(3)8(7)11)9(14)13(4)17(12,15)16/h1-8H/t3-,4+,5+,6+,7+,8-/m1/s1
InChIKeyDBDJRMYLAUUFLA-ZWDHIVPGSA-N
MW405.50 g/mol
LogP1.64
Rot. Bonds1

About (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride

(1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride (PubChem CID 98555028) has the molecular formula C9H8Br2ClNO3S and a molecular weight of 405.50 g/mol. Its IUPAC name is (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride.

Molecular Properties

Compound Name(1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride
PubChem CID98555028
Molecular FormulaC9H8Br2ClNO3S
Molecular Weight405.50 g/mol
Exact Mass402.83
IUPAC Name(1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride
SMILESO=C1[C@@H]2[C@H]3[C@@H](Br)[C@@H](Br)[C@@H]3C=C[C@@H]2N1S(=O)(=O)Cl
InChIInChI=1S/C9H8Br2ClNO3S/c10-7-3-1-2-4-6(5(3)8(7)11)9(14)13(4)17(12,15)16/h1-8H/t3-,4+,5+,6+,7+,8-/m1/s1
InChIKeyDBDJRMYLAUUFLA-ZWDHIVPGSA-N
XLogP1.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride?
The IUPAC name of (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride (CID 98555028) is (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride.
What is the SMILES notation for (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride?
The canonical SMILES for (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride is O=C1[C@@H]2[C@H]3[C@@H](Br)[C@@H](Br)[C@@H]3C=C[C@@H]2N1S(=O)(=O)Cl.
What is the InChIKey of (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride?
The InChIKey is DBDJRMYLAUUFLA-ZWDHIVPGSA-N. The full InChI is InChI=1S/C9H8Br2ClNO3S/c10-7-3-1-2-4-6(5(3)8(7)11)9(14)13(4)17(12,15)16/h1-8H/t3-,4+,5+,6+,7+,8-/m1/s1.
What are the key properties of (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride?
(1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride has a molecular weight of 405.50 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8R,9S,10R)-9,10-dibromo-3-oxo-4-azatricyclo[6.2.0.02,5]dec-6-ene-4-sulfonyl chloride is sourced from PubChem (CID 98555028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).