[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate

C13H15BrO3S — CID 98626241

IUPAC[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@@H]1CC[C@@H]2CC[C@@H]21)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO3S/c14-10-3-5-11(6-4-10)18(15,16)17-13-8-2-9-1-7-12(9)13/h3-6,9,12-13H,1-2,7-8H2/t9-,12-,13+/m0/s1
InChIKeyICMSWNALDAFPPO-TVYUQYBPSA-N
MW331.23 g/mol
LogP3.34
Rot. Bonds3

About [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate

[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate (PubChem CID 98626241) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
PubChem CID98626241
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@@H]1CC[C@@H]2CC[C@@H]21)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO3S/c14-10-3-5-11(6-4-10)18(15,16)17-13-8-2-9-1-7-12(9)13/h3-6,9,12-13H,1-2,7-8H2/t9-,12-,13+/m0/s1
InChIKeyICMSWNALDAFPPO-TVYUQYBPSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
The IUPAC name of [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate (CID 98626241) is [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
The canonical SMILES for [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate is O=S(=O)(O[C@@H]1CC[C@@H]2CC[C@@H]21)c1ccc(Br)cc1.
What is the InChIKey of [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
The InChIKey is ICMSWNALDAFPPO-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H15BrO3S/c14-10-3-5-11(6-4-10)18(15,16)17-13-8-2-9-1-7-12(9)13/h3-6,9,12-13H,1-2,7-8H2/t9-,12-,13+/m0/s1.
What are the key properties of [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate?
[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate has a molecular weight of 331.23 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 98626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).