1-bromo-2-(chloromethylsulfonyl)benzene

C7H6BrClO2S — CID 13279454

IUPAC1-bromo-2-(chloromethylsulfonyl)benzene
SMILESO=S(=O)(CCl)c1ccccc1Br
InChIInChI=1S/C7H6BrClO2S/c8-6-3-1-2-4-7(6)12(10,11)5-9/h1-4H,5H2
InChIKeyAPCLACDHKWPRCE-UHFFFAOYSA-N
MW269.55 g/mol
LogP2.42
Rot. Bonds2

About 1-bromo-2-(chloromethylsulfonyl)benzene

1-bromo-2-(chloromethylsulfonyl)benzene (PubChem CID 13279454) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is 1-bromo-2-(chloromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(chloromethylsulfonyl)benzene
PubChem CID13279454
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name1-bromo-2-(chloromethylsulfonyl)benzene
SMILESO=S(=O)(CCl)c1ccccc1Br
InChIInChI=1S/C7H6BrClO2S/c8-6-3-1-2-4-7(6)12(10,11)5-9/h1-4H,5H2
InChIKeyAPCLACDHKWPRCE-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-bromo-2-(chloromethylsulfonyl)benzene?
The IUPAC name of 1-bromo-2-(chloromethylsulfonyl)benzene (CID 13279454) is 1-bromo-2-(chloromethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-2-(chloromethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-2-(chloromethylsulfonyl)benzene is O=S(=O)(CCl)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(chloromethylsulfonyl)benzene?
The InChIKey is APCLACDHKWPRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c8-6-3-1-2-4-7(6)12(10,11)5-9/h1-4H,5H2.
What are the key properties of 1-bromo-2-(chloromethylsulfonyl)benzene?
1-bromo-2-(chloromethylsulfonyl)benzene has a molecular weight of 269.55 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(chloromethylsulfonyl)benzene is sourced from PubChem (CID 13279454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).