(2-bromo-2-methylpropanoyl) sulfite

C4H6BrO4S- — CID 175068090

IUPAC(2-bromo-2-methylpropanoyl) sulfite
SMILESCC(C)(Br)C(=O)OS(=O)[O-]
InChIInChI=1S/C4H7BrO4S/c1-4(2,5)3(6)9-10(7)8/h1-2H3,(H,7,8)/p-1
InChIKeyDYXPOZKNLBYMCW-UHFFFAOYSA-M
MW230.06 g/mol
LogP0.50
Rot. Bonds2

About (2-bromo-2-methylpropanoyl) sulfite

(2-bromo-2-methylpropanoyl) sulfite (PubChem CID 175068090) has the molecular formula C4H6BrO4S- and a molecular weight of 230.06 g/mol. Its IUPAC name is (2-bromo-2-methylpropanoyl) sulfite.

Molecular Properties

Compound Name(2-bromo-2-methylpropanoyl) sulfite
PubChem CID175068090
Molecular FormulaC4H6BrO4S-
Molecular Weight230.06 g/mol
Exact Mass228.92
IUPAC Name(2-bromo-2-methylpropanoyl) sulfite
SMILESCC(C)(Br)C(=O)OS(=O)[O-]
InChIInChI=1S/C4H7BrO4S/c1-4(2,5)3(6)9-10(7)8/h1-2H3,(H,7,8)/p-1
InChIKeyDYXPOZKNLBYMCW-UHFFFAOYSA-M
XLogP0.50
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 50.50
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-methylpropanoyl) sulfite?
The IUPAC name of (2-bromo-2-methylpropanoyl) sulfite (CID 175068090) is (2-bromo-2-methylpropanoyl) sulfite.
What is the SMILES notation for (2-bromo-2-methylpropanoyl) sulfite?
The canonical SMILES for (2-bromo-2-methylpropanoyl) sulfite is CC(C)(Br)C(=O)OS(=O)[O-].
What is the InChIKey of (2-bromo-2-methylpropanoyl) sulfite?
The InChIKey is DYXPOZKNLBYMCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7BrO4S/c1-4(2,5)3(6)9-10(7)8/h1-2H3,(H,7,8)/p-1.
What are the key properties of (2-bromo-2-methylpropanoyl) sulfite?
(2-bromo-2-methylpropanoyl) sulfite has a molecular weight of 230.06 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-methylpropanoyl) sulfite is sourced from PubChem (CID 175068090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).