1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene

C11H14BrFO3S — CID 99842377

IUPAC1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene
SMILESCc1cc(F)cc(Br)c1OCCCS(C)(=O)=O
InChIInChI=1S/C11H14BrFO3S/c1-8-6-9(13)7-10(12)11(8)16-4-3-5-17(2,14)15/h6-7H,3-5H2,1-2H3
InChIKeyAHYGBFBIPCHCEY-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.71
Rot. Bonds5

About 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene

1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene (PubChem CID 99842377) has the molecular formula C11H14BrFO3S and a molecular weight of 325.20 g/mol. Its IUPAC name is 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene
PubChem CID99842377
Molecular FormulaC11H14BrFO3S
Molecular Weight325.20 g/mol
Exact Mass323.98
IUPAC Name1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene
SMILESCc1cc(F)cc(Br)c1OCCCS(C)(=O)=O
InChIInChI=1S/C11H14BrFO3S/c1-8-6-9(13)7-10(12)11(8)16-4-3-5-17(2,14)15/h6-7H,3-5H2,1-2H3
InChIKeyAHYGBFBIPCHCEY-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
CID 107745698
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
bis[2-(2-bromo-4-fluoro-6-methylphenoxy)ethyl]-di(propan-2-yl)germane
CID 170657871
3,5-dimethyl-2-(3-methylsulfonylpropoxy)aniline
CID 63191136
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115961693
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene (CID 99842377) is 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene is Cc1cc(F)cc(Br)c1OCCCS(C)(=O)=O.
What is the InChIKey of 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene?
The InChIKey is AHYGBFBIPCHCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO3S/c1-8-6-9(13)7-10(12)11(8)16-4-3-5-17(2,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene?
1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene has a molecular weight of 325.20 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-3-methyl-2-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 99842377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).