1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene

C13H18BrFO3S — CID 106726636

IUPAC1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCOc1cc(F)cc(CBr)c1
InChIInChI=1S/C13H18BrFO3S/c1-13(2,3)19(16,17)5-4-18-12-7-10(9-14)6-11(15)8-12/h6-8H,4-5,9H2,1-3H3
InChIKeyAVVYRHUFBPQMTM-UHFFFAOYSA-N
MW353.25 g/mol
LogP3.31
Rot. Bonds5

About 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene

1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene (PubChem CID 106726636) has the molecular formula C13H18BrFO3S and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene
PubChem CID106726636
Molecular FormulaC13H18BrFO3S
Molecular Weight353.25 g/mol
Exact Mass352.01
IUPAC Name1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene
SMILESCC(C)(C)S(=O)(=O)CCOc1cc(F)cc(CBr)c1
InChIInChI=1S/C13H18BrFO3S/c1-13(2,3)19(16,17)5-4-18-12-7-10(9-14)6-11(15)8-12/h6-8H,4-5,9H2,1-3H3
InChIKeyAVVYRHUFBPQMTM-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2831194
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3-(3-(Trifluoromethyl)phenoxy)propane-1-sulfonyl chloride
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2-Bromo-1,3-dimethyl-5-(3-(methylsulfonyl)propoxy)benzene
CID 70926935
5-(3,5-Dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride
CID 134938941
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CID 56794408
1-(2-Ethoxyethylsulfonylmethyl)-3-methoxybenzene
CID 60452415
1-(Difluoromethoxy)-3-(propylsulfonylmethyl)benzene
CID 18337000
1-(Propylsulfonylmethyl)-3-(trifluoromethoxy)benzene
CID 18337020
2-Fluoro-3-octyloxybenzyl bromide
CID 19033781
1-(Difluoromethoxy)-3-(ethylsulfonylmethyl)benzene
CID 21030901
1-(Difluoromethoxy)-3-(methylsulfonylmethyl)benzene
CID 21030902

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene?
The IUPAC name of 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene (CID 106726636) is 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene.
What is the SMILES notation for 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene?
The canonical SMILES for 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene is CC(C)(C)S(=O)(=O)CCOc1cc(F)cc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene?
The InChIKey is AVVYRHUFBPQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO3S/c1-13(2,3)19(16,17)5-4-18-12-7-10(9-14)6-11(15)8-12/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene?
1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene has a molecular weight of 353.25 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene is sourced from PubChem (CID 106726636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).