4-(bromomethyl)benzenesulfinate

C7H6BrO2S- — CID 66676411

IUPAC4-(bromomethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(CBr)cc1
InChIInChI=1S/C7H7BrO2S/c8-5-6-1-3-7(4-2-6)11(9)10/h1-4H,5H2,(H,9,10)/p-1
InChIKeyMRZPLOLZBZITSO-UHFFFAOYSA-M
MW234.09 g/mol
LogP1.82
Rot. Bonds2

About 4-(bromomethyl)benzenesulfinate

4-(bromomethyl)benzenesulfinate (PubChem CID 66676411) has the molecular formula C7H6BrO2S- and a molecular weight of 234.09 g/mol. Its IUPAC name is 4-(bromomethyl)benzenesulfinate.

Molecular Properties

Compound Name4-(bromomethyl)benzenesulfinate
PubChem CID66676411
Molecular FormulaC7H6BrO2S-
Molecular Weight234.09 g/mol
Exact Mass232.93
IUPAC Name4-(bromomethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(CBr)cc1
InChIInChI=1S/C7H7BrO2S/c8-5-6-1-3-7(4-2-6)11(9)10/h1-4H,5H2,(H,9,10)/p-1
InChIKeyMRZPLOLZBZITSO-UHFFFAOYSA-M
XLogP1.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)benzenesulfinate 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 4-(bromomethyl)benzenesulfinate?
The IUPAC name of 4-(bromomethyl)benzenesulfinate (CID 66676411) is 4-(bromomethyl)benzenesulfinate.
What is the SMILES notation for 4-(bromomethyl)benzenesulfinate?
The canonical SMILES for 4-(bromomethyl)benzenesulfinate is O=S([O-])c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)benzenesulfinate?
The InChIKey is MRZPLOLZBZITSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7BrO2S/c8-5-6-1-3-7(4-2-6)11(9)10/h1-4H,5H2,(H,9,10)/p-1.
What are the key properties of 4-(bromomethyl)benzenesulfinate?
4-(bromomethyl)benzenesulfinate has a molecular weight of 234.09 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzenesulfinate is sourced from PubChem (CID 66676411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).