1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene

C14H13BrO2S — CID 603881

IUPAC1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene
SMILESO=S(=O)(Cc1ccccc1CBr)c1ccccc1
InChIInChI=1S/C14H13BrO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,10-11H2
InChIKeySYNKYJKCQBVGSL-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.56
Rot. Bonds4

About 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene

1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene (PubChem CID 603881) has the molecular formula C14H13BrO2S and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene
PubChem CID603881
Molecular FormulaC14H13BrO2S
Molecular Weight325.23 g/mol
Exact Mass323.98
IUPAC Name1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene
SMILESO=S(=O)(Cc1ccccc1CBr)c1ccccc1
InChIInChI=1S/C14H13BrO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,10-11H2
InChIKeySYNKYJKCQBVGSL-UHFFFAOYSA-N
XLogP3.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.56
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 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene?
The IUPAC name of 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene (CID 603881) is 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene?
The canonical SMILES for 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene is O=S(=O)(Cc1ccccc1CBr)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene?
The InChIKey is SYNKYJKCQBVGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,10-11H2.
What are the key properties of 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene?
1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene has a molecular weight of 325.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene is sourced from PubChem (CID 603881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).