1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene

C13H18BrFO2S — CID 64998380

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene
SMILESCCC(CC)(CBr)CS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H18BrFO2S/c1-3-13(4-2,9-14)10-18(16,17)12-8-6-5-7-11(12)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyFBMIZMLFEBWDEW-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene

1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene (PubChem CID 64998380) has the molecular formula C13H18BrFO2S and a molecular weight of 337.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene
PubChem CID64998380
Molecular FormulaC13H18BrFO2S
Molecular Weight337.25 g/mol
Exact Mass336.02
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene
SMILESCCC(CC)(CBr)CS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H18BrFO2S/c1-3-13(4-2,9-14)10-18(16,17)12-8-6-5-7-11(12)15/h5-8H,3-4,9-10H2,1-2H3
InChIKeyFBMIZMLFEBWDEW-UHFFFAOYSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.80
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-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene (CID 64998380) is 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene is CCC(CC)(CBr)CS(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene?
The InChIKey is FBMIZMLFEBWDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2S/c1-3-13(4-2,9-14)10-18(16,17)12-8-6-5-7-11(12)15/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene?
1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene has a molecular weight of 337.25 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2-fluorobenzene is sourced from PubChem (CID 64998380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).