2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C9H16BrNO3S — CID 131062396

IUPAC2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO=S(=O)(CBr)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H16BrNO3S/c10-6-15(13,14)11-4-7-1-2-9(12)3-8(7)5-11/h7-9,12H,1-6H2
InChIKeyWNMBAFCMPSLEEX-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.76
Rot. Bonds2

About 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 131062396) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID131062396
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC Name2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO=S(=O)(CBr)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H16BrNO3S/c10-6-15(13,14)11-4-7-1-2-9(12)3-8(7)5-11/h7-9,12H,1-6H2
InChIKeyWNMBAFCMPSLEEX-UHFFFAOYSA-N
XLogP0.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Cyclohexylethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 128779507
2-Methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804475
2-Ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130854486
2-Methylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130913965
2-(2-Bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131000722
(5-Hydroxy-octahydro-1h-isoindol-2-yl)(imino)methyl-lambda6-sulfanone
CID 164657286

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 131062396) is 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O=S(=O)(CBr)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is WNMBAFCMPSLEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c10-6-15(13,14)11-4-7-1-2-9(12)3-8(7)5-11/h7-9,12H,1-6H2.
What are the key properties of 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 298.20 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 131062396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).