4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene

C10H9BrClF3O2S — CID 107286797

IUPAC4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene
SMILESO=S(=O)(CCCCl)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H9BrClF3O2S/c11-7-2-3-8(10(13,14)15)9(6-7)18(16,17)5-1-4-12/h2-3,6H,1,4-5H2
InChIKeyKJTOBBVOLZNEHP-UHFFFAOYSA-N
MW365.60 g/mol
LogP3.87
Rot. Bonds4

About 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene

4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene (PubChem CID 107286797) has the molecular formula C10H9BrClF3O2S and a molecular weight of 365.60 g/mol. Its IUPAC name is 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene
PubChem CID107286797
Molecular FormulaC10H9BrClF3O2S
Molecular Weight365.60 g/mol
Exact Mass363.91
IUPAC Name4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene
SMILESO=S(=O)(CCCCl)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H9BrClF3O2S/c11-7-2-3-8(10(13,14)15)9(6-7)18(16,17)5-1-4-12/h2-3,6H,1,4-5H2
InChIKeyKJTOBBVOLZNEHP-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.60
LogP ≤ 53.87
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

4-bromo-1-(3-chloropropylsulfonyl)-2-(trifluoromethyl)benzene
CID 66129141
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride
CID 107289885
1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
CID 159116959
5-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003440
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
CID 54512075
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
3-(5-bromo-2-methylphenyl)sulfonylpropan-1-ol
CID 116853238
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723263
N-(4-bromo-2-chlorophenyl)-3-chloropropane-1-sulfonamide
CID 43654223
5-bromo-2-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 62104800

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene (CID 107286797) is 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene is O=S(=O)(CCCCl)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene?
The InChIKey is KJTOBBVOLZNEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF3O2S/c11-7-2-3-8(10(13,14)15)9(6-7)18(16,17)5-1-4-12/h2-3,6H,1,4-5H2.
What are the key properties of 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene?
4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene has a molecular weight of 365.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 107286797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).