1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene

C16H14BrF3O2S — CID 159116959

IUPAC1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
SMILESO=S(=O)(CCCc1cccc(Br)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14BrF3O2S/c17-13-7-3-5-12(11-13)6-4-10-23(21,22)15-9-2-1-8-14(15)16(18,19)20/h1-3,5,7-9,11H,4,6,10H2
InChIKeyKFFAXVKRUGMYSV-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.87
Rot. Bonds5

About 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene

1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene (PubChem CID 159116959) has the molecular formula C16H14BrF3O2S and a molecular weight of 407.25 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
PubChem CID159116959
Molecular FormulaC16H14BrF3O2S
Molecular Weight407.25 g/mol
Exact Mass405.98
IUPAC Name1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
SMILESO=S(=O)(CCCc1cccc(Br)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14BrF3O2S/c17-13-7-3-5-12(11-13)6-4-10-23(21,22)15-9-2-1-8-14(15)16(18,19)20/h1-3,5,7-9,11H,4,6,10H2
InChIKeyKFFAXVKRUGMYSV-UHFFFAOYSA-N
XLogP4.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine
CID 159092652
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
4-bromo-2-(3-chloropropylsulfonyl)-1-(trifluoromethyl)benzene
CID 107286797
4-bromo-1-(3-chloropropylsulfonyl)-2-(trifluoromethyl)benzene
CID 66129141
N-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]cyclopropanamine
CID 106584745
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfonylethanesulfonyl chloride
CID 107289885
1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 106584559
4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
CID 60792367

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene (CID 159116959) is 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene is O=S(=O)(CCCc1cccc(Br)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene?
The InChIKey is KFFAXVKRUGMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3O2S/c17-13-7-3-5-12(11-13)6-4-10-23(21,22)15-9-2-1-8-14(15)16(18,19)20/h1-3,5,7-9,11H,4,6,10H2.
What are the key properties of 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene?
1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene has a molecular weight of 407.25 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 159116959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).