1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene

C11H14BrFO2S — CID 131983760

IUPAC1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene
SMILESCC(C)(c1ccc(CBr)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C11H14BrFO2S/c1-11(2,16(3,14)15)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3
InChIKeyWFEARMSEARMYHJ-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.00
Rot. Bonds3

About 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene

1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene (PubChem CID 131983760) has the molecular formula C11H14BrFO2S and a molecular weight of 309.20 g/mol. Its IUPAC name is 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene
PubChem CID131983760
Molecular FormulaC11H14BrFO2S
Molecular Weight309.20 g/mol
Exact Mass307.99
IUPAC Name1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene
SMILESCC(C)(c1ccc(CBr)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C11H14BrFO2S/c1-11(2,16(3,14)15)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3
InChIKeyWFEARMSEARMYHJ-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-2-((methylsulfonyl)methyl)benzene
CID 2761413
4-(Bromomethyl)-1-fluoro-2-(methylsulfonyl)benzene
CID 66877626
4-Fluorobenzylmethylsulfone
CID 2761414
1-Fluoro-4-(3-(methylsulfonyl)prop-1-en-2-yl)benzene
CID 10036168
1-[Bromo(methylsulfonyl)methyl]-3-fluorobenzene
CID 134992945
Methyl 2-bromo-2-phenylethyl sulfone
CID 21436432
1-Methyl-4-(3-((methyl-d3)sulfonyl)prop-1-en-2-yl)benzene
CID 172226226
(5-Bromo-6,6-difluoro-6-methylsulfinylhexyl)benzene
CID 11759573
3-Fluorobenzylmethylsulfone
CID 2761412
4-Bromo-2-fluoro-1-(methylsulfonylmethyl)benzene
CID 2761448
1-(Ethylsulfonylmethyl)-2-fluoro-4-methylbenzene
CID 21030917
1-Fluoro-2-[4-(1-methylsulfonylethyl)phenyl]benzene
CID 21496263

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene?
The IUPAC name of 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene (CID 131983760) is 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene is CC(C)(c1ccc(CBr)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene?
The InChIKey is WFEARMSEARMYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2S/c1-11(2,16(3,14)15)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3.
What are the key properties of 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene?
1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene has a molecular weight of 309.20 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-fluoro-4-(2-methylsulfonylpropan-2-yl)benzene is sourced from PubChem (CID 131983760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).