4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene

C10H12BrFO3S — CID 115918306

IUPAC4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1cc(Br)ccc1F
InChIInChI=1S/C10H12BrFO3S/c1-16(13,14)6-2-5-15-10-7-8(11)3-4-9(10)12/h3-4,7H,2,5-6H2,1H3
InChIKeyKVKSHUKWEUPTKV-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.40
Rot. Bonds5

About 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene

4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene (PubChem CID 115918306) has the molecular formula C10H12BrFO3S and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
PubChem CID115918306
Molecular FormulaC10H12BrFO3S
Molecular Weight311.17 g/mol
Exact Mass309.97
IUPAC Name4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1cc(Br)ccc1F
InChIInChI=1S/C10H12BrFO3S/c1-16(13,14)6-2-5-15-10-7-8(11)3-4-9(10)12/h3-4,7H,2,5-6H2,1H3
InChIKeyKVKSHUKWEUPTKV-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.40
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

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2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
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tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
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5-bromo-2-(3-methylsulfonylpropoxy)pyridine
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4-bromo-2-but-3-ynoxy-1-fluorobenzene
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CID 65092693

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene (CID 115918306) is 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene is CS(=O)(=O)CCCOc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene?
The InChIKey is KVKSHUKWEUPTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO3S/c1-16(13,14)6-2-5-15-10-7-8(11)3-4-9(10)12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene?
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene has a molecular weight of 311.17 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 115918306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).