1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol

C4H6BrF3O3S — CID 141298415

IUPAC1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol
SMILESO=S(=O)(CC(O)CBr)C(F)(F)F
InChIInChI=1S/C4H6BrF3O3S/c5-1-3(9)2-12(10,11)4(6,7)8/h3,9H,1-2H2
InChIKeyKDRRCKQRIKARDQ-UHFFFAOYSA-N
MW271.05 g/mol
LogP0.68
Rot. Bonds3

About 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol

1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol (PubChem CID 141298415) has the molecular formula C4H6BrF3O3S and a molecular weight of 271.05 g/mol. Its IUPAC name is 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol
PubChem CID141298415
Molecular FormulaC4H6BrF3O3S
Molecular Weight271.05 g/mol
Exact Mass269.92
IUPAC Name1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol
SMILESO=S(=O)(CC(O)CBr)C(F)(F)F
InChIInChI=1S/C4H6BrF3O3S/c5-1-3(9)2-12(10,11)4(6,7)8/h3,9H,1-2H2
InChIKeyKDRRCKQRIKARDQ-UHFFFAOYSA-N
XLogP0.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.05
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol?
The IUPAC name of 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol (CID 141298415) is 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol is O=S(=O)(CC(O)CBr)C(F)(F)F.
What is the InChIKey of 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol?
The InChIKey is KDRRCKQRIKARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrF3O3S/c5-1-3(9)2-12(10,11)4(6,7)8/h3,9H,1-2H2.
What are the key properties of 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol?
1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol has a molecular weight of 271.05 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(trifluoromethylsulfonyl)propan-2-ol is sourced from PubChem (CID 141298415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).