1-(2-bromoethylsulfonyl)propan-1-ol

C5H11BrO3S — CID 23462654

IUPAC1-(2-bromoethylsulfonyl)propan-1-ol
SMILESCCC(O)S(=O)(=O)CCBr
InChIInChI=1S/C5H11BrO3S/c1-2-5(7)10(8,9)4-3-6/h5,7H,2-4H2,1H3
InChIKeyJISZLEQODOSINT-UHFFFAOYSA-N
MW231.11 g/mol
LogP0.52
Rot. Bonds4

About 1-(2-bromoethylsulfonyl)propan-1-ol

1-(2-bromoethylsulfonyl)propan-1-ol (PubChem CID 23462654) has the molecular formula C5H11BrO3S and a molecular weight of 231.11 g/mol. Its IUPAC name is 1-(2-bromoethylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name1-(2-bromoethylsulfonyl)propan-1-ol
PubChem CID23462654
Molecular FormulaC5H11BrO3S
Molecular Weight231.11 g/mol
Exact Mass229.96
IUPAC Name1-(2-bromoethylsulfonyl)propan-1-ol
SMILESCCC(O)S(=O)(=O)CCBr
InChIInChI=1S/C5H11BrO3S/c1-2-5(7)10(8,9)4-3-6/h5,7H,2-4H2,1H3
InChIKeyJISZLEQODOSINT-UHFFFAOYSA-N
XLogP0.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 50.52
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 1-(2-bromoethylsulfonyl)propan-1-ol?
The IUPAC name of 1-(2-bromoethylsulfonyl)propan-1-ol (CID 23462654) is 1-(2-bromoethylsulfonyl)propan-1-ol.
What is the SMILES notation for 1-(2-bromoethylsulfonyl)propan-1-ol?
The canonical SMILES for 1-(2-bromoethylsulfonyl)propan-1-ol is CCC(O)S(=O)(=O)CCBr.
What is the InChIKey of 1-(2-bromoethylsulfonyl)propan-1-ol?
The InChIKey is JISZLEQODOSINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO3S/c1-2-5(7)10(8,9)4-3-6/h5,7H,2-4H2,1H3.
What are the key properties of 1-(2-bromoethylsulfonyl)propan-1-ol?
1-(2-bromoethylsulfonyl)propan-1-ol has a molecular weight of 231.11 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethylsulfonyl)propan-1-ol is sourced from PubChem (CID 23462654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).