[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate

C8H12O4S — CID 165350844

IUPAC[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CC[C@@H]2C(=O)C[C@@H]21
InChIInChI=1S/C8H12O4S/c1-13(10,11)12-8-3-2-5-6(8)4-7(5)9/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m0/s1
InChIKeyBXSNFBQKNSESCF-VMHSAVOQSA-N
MW204.25 g/mol
LogP0.33
Rot. Bonds2

About [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate

[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate (PubChem CID 165350844) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate
PubChem CID165350844
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CC[C@@H]2C(=O)C[C@@H]21
InChIInChI=1S/C8H12O4S/c1-13(10,11)12-8-3-2-5-6(8)4-7(5)9/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m0/s1
InChIKeyBXSNFBQKNSESCF-VMHSAVOQSA-N
XLogP0.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.33
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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Related Compounds

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[(1S,2R)-2-methylcyclopropyl] methanesulfonate
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[2-(1,3-dioxolan-2-yl)cyclopentyl] methanesulfonate
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[(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate
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[(1R,2S)-2-phenylcyclopentyl] methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate?
The IUPAC name of [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate (CID 165350844) is [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate.
What is the SMILES notation for [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate?
The canonical SMILES for [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate is CS(=O)(=O)O[C@@H]1CC[C@@H]2C(=O)C[C@@H]21.
What is the InChIKey of [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate?
The InChIKey is BXSNFBQKNSESCF-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H12O4S/c1-13(10,11)12-8-3-2-5-6(8)4-7(5)9/h5-6,8H,2-4H2,1H3/t5-,6-,8+/m0/s1.
What are the key properties of [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate?
[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate has a molecular weight of 204.25 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate is sourced from PubChem (CID 165350844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).