3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol

C6H12Br2O4S — CID 54057761

IUPAC3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol
SMILESO=S(=O)(C(O)CCBr)C(O)CCBr
InChIInChI=1S/C6H12Br2O4S/c7-3-1-5(9)13(11,12)6(10)2-4-8/h5-6,9-10H,1-4H2
InChIKeyLXLZIOPKYUZLPV-UHFFFAOYSA-N
MW340.03 g/mol
LogP0.61
Rot. Bonds6

About 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol

3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol (PubChem CID 54057761) has the molecular formula C6H12Br2O4S and a molecular weight of 340.03 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol
PubChem CID54057761
Molecular FormulaC6H12Br2O4S
Molecular Weight340.03 g/mol
Exact Mass337.88
IUPAC Name3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol
SMILESO=S(=O)(C(O)CCBr)C(O)CCBr
InChIInChI=1S/C6H12Br2O4S/c7-3-1-5(9)13(11,12)6(10)2-4-8/h5-6,9-10H,1-4H2
InChIKeyLXLZIOPKYUZLPV-UHFFFAOYSA-N
XLogP0.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.03
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol?
The IUPAC name of 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol (CID 54057761) is 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol.
What is the SMILES notation for 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol?
The canonical SMILES for 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol is O=S(=O)(C(O)CCBr)C(O)CCBr.
What is the InChIKey of 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol?
The InChIKey is LXLZIOPKYUZLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O4S/c7-3-1-5(9)13(11,12)6(10)2-4-8/h5-6,9-10H,1-4H2.
What are the key properties of 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol?
3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol has a molecular weight of 340.03 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-1-hydroxypropyl)sulfonylpropan-1-ol is sourced from PubChem (CID 54057761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).