1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene

C11H14BrClO2S — CID 104522169

IUPAC1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene
SMILESCC(C(Br)Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C11H14BrClO2S/c1-8(16(2,14)15)11(12)7-9-3-5-10(13)6-4-9/h3-6,8,11H,7H2,1-2H3
InChIKeyWTIGOTZJVCHJSW-UHFFFAOYSA-N
MW325.66 g/mol
LogP3.08
Rot. Bonds4

About 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene

1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene (PubChem CID 104522169) has the molecular formula C11H14BrClO2S and a molecular weight of 325.66 g/mol. Its IUPAC name is 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene
PubChem CID104522169
Molecular FormulaC11H14BrClO2S
Molecular Weight325.66 g/mol
Exact Mass323.96
IUPAC Name1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene
SMILESCC(C(Br)Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C11H14BrClO2S/c1-8(16(2,14)15)11(12)7-9-3-5-10(13)6-4-9/h3-6,8,11H,7H2,1-2H3
InChIKeyWTIGOTZJVCHJSW-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.66
LogP ≤ 53.08
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

3-(2-bromo-3-methylsulfonylbutyl)thiophene
CID 104522152
1-(2-bromo-3-methylpentyl)-4-chlorobenzene
CID 63543295
1-(2-bromo-3-cyclopropylbutyl)-4-chlorobenzene
CID 83151006
1-(4-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550108
(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide
CID 97213225
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
1-(4-chlorophenyl)propan-2-amine
CID 3127
(2S)-3-(4-chlorophenyl)-2-methyl-N'-methylsulfonylpropanimidamide
CID 158392731
1-chloro-4-(2-nitrosopropyl)benzene
CID 134994118
2-bromo-1-(4-chlorophenyl)pentan-3-one
CID 62396030
[1-(3-chloro-4-fluorophenyl)-3-methylsulfonylbutan-2-yl]hydrazine
CID 103044368
1-(2-bromo-4-methylhexyl)-4-chlorobenzene
CID 114876742

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene (CID 104522169) is 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene is CC(C(Br)Cc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene?
The InChIKey is WTIGOTZJVCHJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO2S/c1-8(16(2,14)15)11(12)7-9-3-5-10(13)6-4-9/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene?
1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene has a molecular weight of 325.66 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene is sourced from PubChem (CID 104522169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).