4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene

C8H8BrFO2S — CID 66877626

IUPAC4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(CBr)ccc1F
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-6(5-9)2-3-7(8)10/h2-4H,5H2,1H3
InChIKeyQBVVLSGKJVQKTJ-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.12
Rot. Bonds2

About 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene

4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene (PubChem CID 66877626) has the molecular formula C8H8BrFO2S and a molecular weight of 267.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene
PubChem CID66877626
Molecular FormulaC8H8BrFO2S
Molecular Weight267.12 g/mol
Exact Mass265.94
IUPAC Name4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(CBr)ccc1F
InChIInChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-6(5-9)2-3-7(8)10/h2-4H,5H2,1H3
InChIKeyQBVVLSGKJVQKTJ-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.12
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 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene?
The IUPAC name of 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene (CID 66877626) is 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene.
What is the SMILES notation for 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene?
The canonical SMILES for 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(CBr)ccc1F.
What is the InChIKey of 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene?
The InChIKey is QBVVLSGKJVQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO2S/c1-13(11,12)8-4-6(5-9)2-3-7(8)10/h2-4H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene?
4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene has a molecular weight of 267.12 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-fluoro-2-methylsulfonylbenzene is sourced from PubChem (CID 66877626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).