1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene

C13H16BrF3O2S — CID 106584563

IUPAC1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene
SMILESCCCC(CBr)CS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3O2S/c1-2-5-10(8-14)9-20(18,19)12-7-4-3-6-11(12)13(15,16)17/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyOQDMEJHVPPRTJD-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.29
Rot. Bonds6

About 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene

1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene (PubChem CID 106584563) has the molecular formula C13H16BrF3O2S and a molecular weight of 373.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene
PubChem CID106584563
Molecular FormulaC13H16BrF3O2S
Molecular Weight373.23 g/mol
Exact Mass372.00
IUPAC Name1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene
SMILESCCCC(CBr)CS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3O2S/c1-2-5-10(8-14)9-20(18,19)12-7-4-3-6-11(12)13(15,16)17/h3-4,6-7,10H,2,5,8-9H2,1H3
InChIKeyOQDMEJHVPPRTJD-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.29
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-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014192
N-ethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpentan-2-amine
CID 106584775
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 106584559
1-bromo-4-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014193
2-[2-(bromomethyl)pentylsulfonyl]thiophene
CID 65014082
1-cyclopropyl-2-[2-(trifluoromethyl)phenyl]sulfonylethanamine
CID 106584748
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862
2-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
CID 61124839
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene (CID 106584563) is 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene is CCCC(CBr)CS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene?
The InChIKey is OQDMEJHVPPRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3O2S/c1-2-5-10(8-14)9-20(18,19)12-7-4-3-6-11(12)13(15,16)17/h3-4,6-7,10H,2,5,8-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene?
1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene has a molecular weight of 373.23 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentylsulfonyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 106584563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).