[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate

C8H15NO3S — CID 10679764

IUPAC[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-8-5-6-3-2-4-7(8)9-6/h6-9H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyZUSRVCJSHKDQQO-RNJXMRFFSA-N
MW205.28 g/mol
LogP0.25
Rot. Bonds2

About [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate

[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate (PubChem CID 10679764) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate
PubChem CID10679764
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-8-5-6-3-2-4-7(8)9-6/h6-9H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyZUSRVCJSHKDQQO-RNJXMRFFSA-N
XLogP0.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
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 [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The IUPAC name of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate (CID 10679764) is [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate.
What is the SMILES notation for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The canonical SMILES for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate is CS(=O)(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2.
What is the InChIKey of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The InChIKey is ZUSRVCJSHKDQQO-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-13(10,11)12-8-5-6-3-2-4-7(8)9-6/h6-9H,2-5H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate?
[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate has a molecular weight of 205.28 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate is sourced from PubChem (CID 10679764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).