2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate

C5H8BrF3O3S — CID 167044994

IUPAC2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate
SMILESO=S(=O)(CCCBr)OCC(F)(F)F
InChIInChI=1S/C5H8BrF3O3S/c6-2-1-3-13(10,11)12-4-5(7,8)9/h1-4H2
InChIKeySEZULQNJHRICAL-UHFFFAOYSA-N
MW285.08 g/mol
LogP1.68
Rot. Bonds5

About 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate

2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate (PubChem CID 167044994) has the molecular formula C5H8BrF3O3S and a molecular weight of 285.08 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate
PubChem CID167044994
Molecular FormulaC5H8BrF3O3S
Molecular Weight285.08 g/mol
Exact Mass283.93
IUPAC Name2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate
SMILESO=S(=O)(CCCBr)OCC(F)(F)F
InChIInChI=1S/C5H8BrF3O3S/c6-2-1-3-13(10,11)12-4-5(7,8)9/h1-4H2
InChIKeySEZULQNJHRICAL-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl propane-1-sulfonate
CID 174232866
2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate
CID 172503314
3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 174191027
2,2,2-trifluoroethyl 2-(4-ethylpiperazine-1,4-diium-1-yl)ethanesulfonate
CID 2335462
trimethylsilyl 3-bromopropane-1-sulfonate
CID 554689
2,2,2-trifluoroethyl trifluoromethyl sulfate
CID 21270370
5-bromopentyl trifluoromethanesulfonate
CID 24975322
2,2,2-trifluoroethyl 3-[2-methoxy-N-methyl-5-(2-trimethylsilylethynyl)anilino]propane-1-sulfonate
CID 174005070
prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate
CID 175529510
(2-fluoro-2-methylpropyl) 2,2,2-trifluoroethanesulfonate
CID 146733331
azane;fluoro 4,4,4-trifluorobutane-1-sulfonate
CID 175312917
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate (CID 167044994) is 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate is O=S(=O)(CCCBr)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate?
The InChIKey is SEZULQNJHRICAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3O3S/c6-2-1-3-13(10,11)12-4-5(7,8)9/h1-4H2.
What are the key properties of 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate?
2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate has a molecular weight of 285.08 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate is sourced from PubChem (CID 167044994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).