1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene

C12H15BrF2O2S — CID 55220091

IUPAC1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene
SMILESCCCC(Br)Cc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H15BrF2O2S/c1-2-5-10(13)8-9-6-3-4-7-11(9)18(16,17)12(14)15/h3-4,6-7,10,12H,2,5,8H2,1H3
InChIKeyFRTGMSNBYOHDMT-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.79
Rot. Bonds6

About 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene

1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene (PubChem CID 55220091) has the molecular formula C12H15BrF2O2S and a molecular weight of 341.22 g/mol. Its IUPAC name is 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene
PubChem CID55220091
Molecular FormulaC12H15BrF2O2S
Molecular Weight341.22 g/mol
Exact Mass339.99
IUPAC Name1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene
SMILESCCCC(Br)Cc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H15BrF2O2S/c1-2-5-10(13)8-9-6-3-4-7-11(9)18(16,17)12(14)15/h3-4,6-7,10,12H,2,5,8H2,1H3
InChIKeyFRTGMSNBYOHDMT-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.79
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

1-[2-(difluoromethylsulfonyl)phenyl]-N-methylpropan-2-amine
CID 55219614
2-(2-bromobutyl)benzenesulfonamide
CID 63203633
1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198608
N-[1-cyclopropyl-2-[2-(difluoromethylsulfonyl)phenyl]ethyl]propan-1-amine
CID 63355414
1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene
CID 55189792
2-(2-hydroxypentyl)benzenesulfonamide
CID 63201594
N-methyl-1-(2-propylsulfonylphenyl)pentan-2-amine
CID 63199979
1-(2-chloropentan-3-yl)-2-(difluoromethylsulfonyl)benzene
CID 63205183
1-(4-chlorobutan-2-ylsulfonyl)-2-(difluoromethylsulfonyl)benzene
CID 66137230
1-(aminosulfonimidoyl)-2-(2-methylpropyl)benzene
CID 162446270
2-(2-chloropentyl)-N-propan-2-ylbenzenesulfonamide
CID 63202897
2-[2-(difluoromethylsulfonyl)phenyl]pentan-3-ol
CID 63562518

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene?
The IUPAC name of 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene (CID 55220091) is 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene is CCCC(Br)Cc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene?
The InChIKey is FRTGMSNBYOHDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O2S/c1-2-5-10(13)8-9-6-3-4-7-11(9)18(16,17)12(14)15/h3-4,6-7,10,12H,2,5,8H2,1H3.
What are the key properties of 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene?
1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene has a molecular weight of 341.22 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene is sourced from PubChem (CID 55220091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).