1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene

C12H16Br2O4S — CID 105057451

IUPAC1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)C(C)S(C)(=O)=O)c(OC)cc1Br
InChIInChI=1S/C12H16Br2O4S/c1-7(19(4,15)16)12(14)8-5-11(18-3)9(13)6-10(8)17-2/h5-7,12H,1-4H3
InChIKeyUYNRVGKNGCWKEV-UHFFFAOYSA-N
MW416.13 g/mol
LogP3.34
Rot. Bonds5

About 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene

1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene (PubChem CID 105057451) has the molecular formula C12H16Br2O4S and a molecular weight of 416.13 g/mol. Its IUPAC name is 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
PubChem CID105057451
Molecular FormulaC12H16Br2O4S
Molecular Weight416.13 g/mol
Exact Mass413.91
IUPAC Name1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)C(C)S(C)(=O)=O)c(OC)cc1Br
InChIInChI=1S/C12H16Br2O4S/c1-7(19(4,15)16)12(14)8-5-11(18-3)9(13)6-10(8)17-2/h5-7,12H,1-4H3
InChIKeyUYNRVGKNGCWKEV-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.13
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(1-chloro-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057278
1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene
CID 104521513
1-bromo-4-(1-bromo-2,2-difluoroethyl)-2,5-dimethoxybenzene
CID 103514676
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518513
1-bromo-4-(1-bromo-2-ethylbutyl)-2,5-dimethoxybenzene
CID 105057365
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 105057055
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518936
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
1-bromo-4-[bromo-(2-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057367
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 113422371

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene (CID 105057451) is 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene is COc1cc(C(Br)C(C)S(C)(=O)=O)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene?
The InChIKey is UYNRVGKNGCWKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O4S/c1-7(19(4,15)16)12(14)8-5-11(18-3)9(13)6-10(8)17-2/h5-7,12H,1-4H3.
What are the key properties of 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene?
1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene has a molecular weight of 416.13 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 105057451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).