3-(bromomethyl)benzenesulfonyl chloride

C7H6BrClO2S — CID 23447389

IUPAC3-(bromomethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(CBr)c1
InChIInChI=1S/C7H6BrClO2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5H2
InChIKeyOAYDKDHGBRDMFR-UHFFFAOYSA-N
MW269.55 g/mol
LogP2.51
Rot. Bonds2

About 3-(bromomethyl)benzenesulfonyl chloride

3-(bromomethyl)benzenesulfonyl chloride (PubChem CID 23447389) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is 3-(bromomethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(bromomethyl)benzenesulfonyl chloride
PubChem CID23447389
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name3-(bromomethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(CBr)c1
InChIInChI=1S/C7H6BrClO2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5H2
InChIKeyOAYDKDHGBRDMFR-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)benzenesulfonyl chloride?
The IUPAC name of 3-(bromomethyl)benzenesulfonyl chloride (CID 23447389) is 3-(bromomethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(bromomethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(bromomethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1cccc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)benzenesulfonyl chloride?
The InChIKey is OAYDKDHGBRDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5H2.
What are the key properties of 3-(bromomethyl)benzenesulfonyl chloride?
3-(bromomethyl)benzenesulfonyl chloride has a molecular weight of 269.55 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)benzenesulfonyl chloride is sourced from PubChem (CID 23447389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).