4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene

C12H15BrF2O2S — CID 65012976

IUPAC4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene
SMILESCC(C)C(CBr)CS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15BrF2O2S/c1-8(2)9(6-13)7-18(16,17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyWDGYPDNOXPKMDV-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.41
Rot. Bonds5

About 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene

4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene (PubChem CID 65012976) has the molecular formula C12H15BrF2O2S and a molecular weight of 341.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene
PubChem CID65012976
Molecular FormulaC12H15BrF2O2S
Molecular Weight341.22 g/mol
Exact Mass339.99
IUPAC Name4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene
SMILESCC(C)C(CBr)CS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15BrF2O2S/c1-8(2)9(6-13)7-18(16,17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3
InChIKeyWDGYPDNOXPKMDV-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-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

N-(1-bromopropan-2-yl)-3,4-difluorobenzenesulfonamide
CID 114294366
1-(3,4-difluorophenyl)sulfonyl-N-methylbutan-2-amine
CID 64644869
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476603
N-(4-bromopentan-2-yl)-3,4-difluorobenzenesulfonamide
CID 113376804
2-(3,4-difluorophenyl)sulfonylethanol
CID 111104635
4-ethylsulfanyl-1,2-difluorobenzene;4-ethylsulfonyl-1,2-difluorobenzene
CID 159777403
4-(1-bromopropan-2-yl)-1,2-difluorobenzene
CID 66469255
2-(3,4-difluorophenyl)sulfonyl-N,N-bis(2-methylpropyl)acetamide
CID 86992926
N-(3,4-difluorophenyl)sulfonyl-2-methylpropanamide
CID 47271271
3-(3,4-difluorophenyl)sulfonylbutan-2-amine
CID 64644470
1-bromo-3-methyl-2-(methylsulfonylmethyl)butane
CID 65013227
N-(1-amino-4-methylpentan-3-yl)-3,4-difluorobenzenesulfonamide
CID 106357386

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene (CID 65012976) is 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene is CC(C)C(CBr)CS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene?
The InChIKey is WDGYPDNOXPKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O2S/c1-8(2)9(6-13)7-18(16,17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene?
4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene has a molecular weight of 341.22 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene is sourced from PubChem (CID 65012976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).