8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol

C8H14ClNO3S — CID 63770380

IUPAC8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=S(=O)(CCl)N1C2CCC1CC(O)C2
InChIInChI=1S/C8H14ClNO3S/c9-5-14(12,13)10-6-1-2-7(10)4-8(11)3-6/h6-8,11H,1-5H2
InChIKeyPHMMGXWCXHWFFT-UHFFFAOYSA-N
MW239.72 g/mol
LogP0.50
Rot. Bonds2

About 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol

8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63770380) has the molecular formula C8H14ClNO3S and a molecular weight of 239.72 g/mol. Its IUPAC name is 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63770380
Molecular FormulaC8H14ClNO3S
Molecular Weight239.72 g/mol
Exact Mass239.04
IUPAC Name8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=S(=O)(CCl)N1C2CCC1CC(O)C2
InChIInChI=1S/C8H14ClNO3S/c9-5-14(12,13)10-6-1-2-7(10)4-8(11)3-6/h6-8,11H,1-5H2
InChIKeyPHMMGXWCXHWFFT-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 63770380) is 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol is O=S(=O)(CCl)N1C2CCC1CC(O)C2.
What is the InChIKey of 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is PHMMGXWCXHWFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3S/c9-5-14(12,13)10-6-1-2-7(10)4-8(11)3-6/h6-8,11H,1-5H2.
What are the key properties of 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 239.72 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63770380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).