1-(4-bromobutylsulfonyl)-2,4-difluorobenzene

C10H11BrF2O2S — CID 43167546

IUPAC1-(4-bromobutylsulfonyl)-2,4-difluorobenzene
SMILESO=S(=O)(CCCCBr)c1ccc(F)cc1F
InChIInChI=1S/C10H11BrF2O2S/c11-5-1-2-6-16(14,15)10-4-3-8(12)7-9(10)13/h3-4,7H,1-2,5-6H2
InChIKeyBPMYOCTXVCMSCA-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene

1-(4-bromobutylsulfonyl)-2,4-difluorobenzene (PubChem CID 43167546) has the molecular formula C10H11BrF2O2S and a molecular weight of 313.16 g/mol. Its IUPAC name is 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-(4-bromobutylsulfonyl)-2,4-difluorobenzene
PubChem CID43167546
Molecular FormulaC10H11BrF2O2S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name1-(4-bromobutylsulfonyl)-2,4-difluorobenzene
SMILESO=S(=O)(CCCCBr)c1ccc(F)cc1F
InChIInChI=1S/C10H11BrF2O2S/c11-5-1-2-6-16(14,15)10-4-3-8(12)7-9(10)13/h3-4,7H,1-2,5-6H2
InChIKeyBPMYOCTXVCMSCA-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.91
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'}

Analyze 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloroethylsulfonyl)-2,4-difluorobenzene
CID 43345431
6-(2,4-difluorophenyl)sulfonyl-2,2-dimethylhexan-1-amine
CID 106714748
3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine
CID 64645454
6-(2,4-difluorophenyl)sulfonyl-N-methylhexan-2-amine
CID 64644461
1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene
CID 10689844
N-[2-(2,4-difluorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64646246
N-(3-bromopropyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 106441786
4-(2,5-difluorophenyl)sulfonylbutan-1-amine
CID 64697007
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
1-[[1-(bromomethyl)cyclopentyl]methylsulfonyl]-2,4-difluorobenzene
CID 65001618
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-2,4-difluorobenzene
CID 65009748
2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene
CID 62227813

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene?
The IUPAC name of 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene (CID 43167546) is 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene?
The canonical SMILES for 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene is O=S(=O)(CCCCBr)c1ccc(F)cc1F.
What is the InChIKey of 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene?
The InChIKey is BPMYOCTXVCMSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O2S/c11-5-1-2-6-16(14,15)10-4-3-8(12)7-9(10)13/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene?
1-(4-bromobutylsulfonyl)-2,4-difluorobenzene has a molecular weight of 313.16 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutylsulfonyl)-2,4-difluorobenzene is sourced from PubChem (CID 43167546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).