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

C14H20Br2O4S — CID 104521513

IUPAC1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Br)c(C(Br)C(C)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C14H20Br2O4S/c1-5-19-12-7-10(11(15)8-13(12)20-6-2)14(16)9(3)21(4,17)18/h7-9,14H,5-6H2,1-4H3
InChIKeyYEGYOBVHZRTHEU-UHFFFAOYSA-N
MW444.19 g/mol
LogP4.12
Rot. Bonds7

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

1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene (PubChem CID 104521513) has the molecular formula C14H20Br2O4S and a molecular weight of 444.19 g/mol. Its IUPAC name is 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene
PubChem CID104521513
Molecular FormulaC14H20Br2O4S
Molecular Weight444.19 g/mol
Exact Mass441.94
IUPAC Name1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Br)c(C(Br)C(C)S(C)(=O)=O)cc1OCC
InChIInChI=1S/C14H20Br2O4S/c1-5-19-12-7-10(11(15)8-13(12)20-6-2)14(16)9(3)21(4,17)18/h7-9,14H,5-6H2,1-4H3
InChIKeyYEGYOBVHZRTHEU-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.19
LogP ≤ 54.12
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-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057451
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
6-bromo-7-(1-bromo-2-methylsulfonylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 113422371
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
CID 63432715
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518513
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
CID 63433283
1-(3,4-diethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518492
1-bromo-4-(1-chloro-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057278
1-(2-bromo-4,5-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43497418
5-bromo-3-(1-bromo-2-methylsulfonylpropyl)-2-methylthiophene
CID 104521636

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene?
The IUPAC name of 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene (CID 104521513) is 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene.
What is the SMILES notation for 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene?
The canonical SMILES for 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene is CCOc1cc(Br)c(C(Br)C(C)S(C)(=O)=O)cc1OCC.
What is the InChIKey of 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene?
The InChIKey is YEGYOBVHZRTHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O4S/c1-5-19-12-7-10(11(15)8-13(12)20-6-2)14(16)9(3)21(4,17)18/h7-9,14H,5-6H2,1-4H3.
What are the key properties of 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene?
1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene has a molecular weight of 444.19 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene is sourced from PubChem (CID 104521513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).