2,3-dibromopropyl hydrogen sulfate

C3H6Br2O4S — CID 3015809

IUPAC2,3-dibromopropyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(Br)CBr
InChIInChI=1S/C3H6Br2O4S/c4-1-3(5)2-9-10(6,7)8/h3H,1-2H2,(H,6,7,8)
InChIKeyFSRLUIVKALGLMR-UHFFFAOYSA-N
MW297.95 g/mol
LogP0.96
Rot. Bonds4

About 2,3-dibromopropyl hydrogen sulfate

2,3-dibromopropyl hydrogen sulfate (PubChem CID 3015809) has the molecular formula C3H6Br2O4S and a molecular weight of 297.95 g/mol. Its IUPAC name is 2,3-dibromopropyl hydrogen sulfate.

Molecular Properties

Compound Name2,3-dibromopropyl hydrogen sulfate
PubChem CID3015809
Molecular FormulaC3H6Br2O4S
Molecular Weight297.95 g/mol
Exact Mass295.84
IUPAC Name2,3-dibromopropyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(Br)CBr
InChIInChI=1S/C3H6Br2O4S/c4-1-3(5)2-9-10(6,7)8/h3H,1-2H2,(H,6,7,8)
InChIKeyFSRLUIVKALGLMR-UHFFFAOYSA-N
XLogP0.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.95
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-2-hydroxyethyl) hydrogen sulfate
CID 174412546
[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
tris[(2R)-2,3-dibromopropyl] phosphate
CID 76964191
bis[(2R)-2,3-dibromopropyl] [(2S)-2,3-dibromopropyl] phosphate
CID 76964192
[(2R)-2,3-dibromopropyl] bis[(2S)-2,3-dibromopropyl] phosphate
CID 25021510
1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 170846619
CID 131878530
CID 131878530
1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane
CID 12585580
1,2-dibromo-3-[2-(2,3-dibromopropoxy)ethoxy]propane
CID 154093304
(2R)-1,2-dibromo-3-[[(2R)-2,3-dibromopropoxy]methoxy]propane
CID 98134035
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromopropyl hydrogen sulfate?
The IUPAC name of 2,3-dibromopropyl hydrogen sulfate (CID 3015809) is 2,3-dibromopropyl hydrogen sulfate.
What is the SMILES notation for 2,3-dibromopropyl hydrogen sulfate?
The canonical SMILES for 2,3-dibromopropyl hydrogen sulfate is O=S(=O)(O)OCC(Br)CBr.
What is the InChIKey of 2,3-dibromopropyl hydrogen sulfate?
The InChIKey is FSRLUIVKALGLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Br2O4S/c4-1-3(5)2-9-10(6,7)8/h3H,1-2H2,(H,6,7,8).
What are the key properties of 2,3-dibromopropyl hydrogen sulfate?
2,3-dibromopropyl hydrogen sulfate has a molecular weight of 297.95 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropyl hydrogen sulfate is sourced from PubChem (CID 3015809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).