4-(bromomethyl)benzenesulfinic acid

C7H7BrO2S — CID 66676412

IUPAC4-(bromomethyl)benzenesulfinic acid
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)
InChIKeyMRZPLOLZBZITSO-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.16
Rot. Bonds2

About 4-(bromomethyl)benzenesulfinic acid

4-(bromomethyl)benzenesulfinic acid (PubChem CID 66676412) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is 4-(bromomethyl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(bromomethyl)benzenesulfinic acid
PubChem CID66676412
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Name4-(bromomethyl)benzenesulfinic acid
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)
InChIKeyMRZPLOLZBZITSO-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(bromomethyl)benzenesulfinic acid?
The IUPAC name of 4-(bromomethyl)benzenesulfinic acid (CID 66676412) is 4-(bromomethyl)benzenesulfinic acid.
What is the SMILES notation for 4-(bromomethyl)benzenesulfinic acid?
The canonical SMILES for 4-(bromomethyl)benzenesulfinic acid is O=S(O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)benzenesulfinic acid?
The InChIKey is MRZPLOLZBZITSO-UHFFFAOYSA-N. 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).
What are the key properties of 4-(bromomethyl)benzenesulfinic acid?
4-(bromomethyl)benzenesulfinic acid has a molecular weight of 235.10 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzenesulfinic acid is sourced from PubChem (CID 66676412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).