(3-bromo-2-hydroxypropyl) sulfite

C3H6BrO4S- — CID 57036020

IUPAC(3-bromo-2-hydroxypropyl) sulfite
SMILESO=S([O-])OCC(O)CBr
InChIInChI=1S/C3H7BrO4S/c4-1-3(5)2-8-9(6)7/h3,5H,1-2H2,(H,6,7)/p-1
InChIKeyMXQYWYAVQOEFQT-UHFFFAOYSA-M
MW218.05 g/mol
LogP-0.45
Rot. Bonds4

About (3-bromo-2-hydroxypropyl) sulfite

(3-bromo-2-hydroxypropyl) sulfite (PubChem CID 57036020) has the molecular formula C3H6BrO4S- and a molecular weight of 218.05 g/mol. Its IUPAC name is (3-bromo-2-hydroxypropyl) sulfite.

Molecular Properties

Compound Name(3-bromo-2-hydroxypropyl) sulfite
PubChem CID57036020
Molecular FormulaC3H6BrO4S-
Molecular Weight218.05 g/mol
Exact Mass216.92
IUPAC Name(3-bromo-2-hydroxypropyl) sulfite
SMILESO=S([O-])OCC(O)CBr
InChIInChI=1S/C3H7BrO4S/c4-1-3(5)2-8-9(6)7/h3,5H,1-2H2,(H,6,7)/p-1
InChIKeyMXQYWYAVQOEFQT-UHFFFAOYSA-M
XLogP-0.45
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,3-dihydroxypropyl sulfite
CID 174802259
sodium;(3-chloro-2-hydroxypropyl) sulfite;hydride
CID 174353627
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
2-phenylpropyl sulfite
CID 123803116
1-(3-bromo-2-hydroxypropoxy)-3-ethoxypropan-2-ol
CID 148545337
(3R)-4-bromo-3-hydroxybutanoate
CID 18610873
bis(ethane-1,2-diol);2-hydroxyethyl sulfite
CID 174827171
1-bromo-3-(3,5-difluorophenoxy)propan-2-ol
CID 112560779
potassium 2-ethylhexyl sulfite
CID 174977915
2-ethylhexyl sulfite;λ2-plumbane
CID 174562769
1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
CID 104831603
1-bromo-3-(2,3-difluoro-6-nitrophenoxy)propan-2-ol
CID 22247683

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxypropyl) sulfite?
The IUPAC name of (3-bromo-2-hydroxypropyl) sulfite (CID 57036020) is (3-bromo-2-hydroxypropyl) sulfite.
What is the SMILES notation for (3-bromo-2-hydroxypropyl) sulfite?
The canonical SMILES for (3-bromo-2-hydroxypropyl) sulfite is O=S([O-])OCC(O)CBr.
What is the InChIKey of (3-bromo-2-hydroxypropyl) sulfite?
The InChIKey is MXQYWYAVQOEFQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7BrO4S/c4-1-3(5)2-8-9(6)7/h3,5H,1-2H2,(H,6,7)/p-1.
What are the key properties of (3-bromo-2-hydroxypropyl) sulfite?
(3-bromo-2-hydroxypropyl) sulfite has a molecular weight of 218.05 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxypropyl) sulfite is sourced from PubChem (CID 57036020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).