2,3,4-tribromobutane-1,1,1-triol

C4H7Br3O3 — CID 118276017

IUPAC2,3,4-tribromobutane-1,1,1-triol
SMILESOC(O)(O)C(Br)C(Br)CBr
InChIInChI=1S/C4H7Br3O3/c5-1-2(6)3(7)4(8,9)10/h2-3,8-10H,1H2
InChIKeyFWNFPRYIZRWBPI-UHFFFAOYSA-N
MW342.81 g/mol
LogP0.54
Rot. Bonds3

About 2,3,4-tribromobutane-1,1,1-triol

2,3,4-tribromobutane-1,1,1-triol (PubChem CID 118276017) has the molecular formula C4H7Br3O3 and a molecular weight of 342.81 g/mol. Its IUPAC name is 2,3,4-tribromobutane-1,1,1-triol.

Molecular Properties

Compound Name2,3,4-tribromobutane-1,1,1-triol
PubChem CID118276017
Molecular FormulaC4H7Br3O3
Molecular Weight342.81 g/mol
Exact Mass339.79
IUPAC Name2,3,4-tribromobutane-1,1,1-triol
SMILESOC(O)(O)C(Br)C(Br)CBr
InChIInChI=1S/C4H7Br3O3/c5-1-2(6)3(7)4(8,9)10/h2-3,8-10H,1H2
InChIKeyFWNFPRYIZRWBPI-UHFFFAOYSA-N
XLogP0.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tribromobutane-1,1,1-triol?
The IUPAC name of 2,3,4-tribromobutane-1,1,1-triol (CID 118276017) is 2,3,4-tribromobutane-1,1,1-triol.
What is the SMILES notation for 2,3,4-tribromobutane-1,1,1-triol?
The canonical SMILES for 2,3,4-tribromobutane-1,1,1-triol is OC(O)(O)C(Br)C(Br)CBr.
What is the InChIKey of 2,3,4-tribromobutane-1,1,1-triol?
The InChIKey is FWNFPRYIZRWBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br3O3/c5-1-2(6)3(7)4(8,9)10/h2-3,8-10H,1H2.
What are the key properties of 2,3,4-tribromobutane-1,1,1-triol?
2,3,4-tribromobutane-1,1,1-triol has a molecular weight of 342.81 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tribromobutane-1,1,1-triol is sourced from PubChem (CID 118276017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).