[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate

C14H17BrO4S — CID 90487066

IUPAC[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@H]1CCCC2CCC1O2)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4S/c15-10-4-7-12(8-5-10)20(16,17)19-14-3-1-2-11-6-9-13(14)18-11/h4-5,7-8,11,13-14H,1-3,6,9H2/t11?,13?,14-/m0/s1
InChIKeyIZAVBPZBIXFOJK-UBHUBRDASA-N
MW361.26 g/mol
LogP3.25
Rot. Bonds3

About [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate

[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate (PubChem CID 90487066) has the molecular formula C14H17BrO4S and a molecular weight of 361.26 g/mol. Its IUPAC name is [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate
PubChem CID90487066
Molecular FormulaC14H17BrO4S
Molecular Weight361.26 g/mol
Exact Mass360.00
IUPAC Name[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@H]1CCCC2CCC1O2)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4S/c15-10-4-7-12(8-5-10)20(16,17)19-14-3-1-2-11-6-9-13(14)18-11/h4-5,7-8,11,13-14H,1-3,6,9H2/t11?,13?,14-/m0/s1
InChIKeyIZAVBPZBIXFOJK-UBHUBRDASA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate?
The IUPAC name of [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate (CID 90487066) is [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate?
The canonical SMILES for [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate is O=S(=O)(O[C@H]1CCCC2CCC1O2)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate?
The InChIKey is IZAVBPZBIXFOJK-UBHUBRDASA-N. The full InChI is InChI=1S/C14H17BrO4S/c15-10-4-7-12(8-5-10)20(16,17)19-14-3-1-2-11-6-9-13(14)18-11/h4-5,7-8,11,13-14H,1-3,6,9H2/t11?,13?,14-/m0/s1.
What are the key properties of [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate?
[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate has a molecular weight of 361.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 90487066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).