1-(4-bromobutyl)-4-methylsulfonylbenzene

C11H15BrO2S — CID 83967555

IUPAC1-(4-bromobutyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CCCCBr)cc1
InChIInChI=1S/C11H15BrO2S/c1-15(13,14)11-7-5-10(6-8-11)4-2-3-9-12/h5-8H,2-4,9H2,1H3
InChIKeyBZVWICOGPYLJFF-UHFFFAOYSA-N
MW291.21 g/mol
LogP2.81
Rot. Bonds5

About 1-(4-bromobutyl)-4-methylsulfonylbenzene

1-(4-bromobutyl)-4-methylsulfonylbenzene (PubChem CID 83967555) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-methylsulfonylbenzene
PubChem CID83967555
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name1-(4-bromobutyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CCCCBr)cc1
InChIInChI=1S/C11H15BrO2S/c1-15(13,14)11-7-5-10(6-8-11)4-2-3-9-12/h5-8H,2-4,9H2,1H3
InChIKeyBZVWICOGPYLJFF-UHFFFAOYSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
1,4-bis(8-bromooctyl)benzene
CID 19907449
2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
CID 98018337
sodium 4-(3-bromopropyl)benzenesulfonate
CID 87826363
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
CID 98015477
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
1-(10-bromodecyl)-4-chlorobenzene
CID 10782757

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(4-bromobutyl)-4-methylsulfonylbenzene (CID 83967555) is 1-(4-bromobutyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(4-bromobutyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(4-bromobutyl)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(CCCCBr)cc1.
What is the InChIKey of 1-(4-bromobutyl)-4-methylsulfonylbenzene?
The InChIKey is BZVWICOGPYLJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-15(13,14)11-7-5-10(6-8-11)4-2-3-9-12/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-(4-bromobutyl)-4-methylsulfonylbenzene?
1-(4-bromobutyl)-4-methylsulfonylbenzene has a molecular weight of 291.21 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 83967555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).