2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene

C7H12Br2O4S — CID 54551646

IUPAC2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
SMILESCOCC(Br)=C(COC)S(=O)(=O)CBr
InChIInChI=1S/C7H12Br2O4S/c1-12-3-6(9)7(4-13-2)14(10,11)5-8/h3-5H2,1-2H3
InChIKeyZKHYHJRGYALVQT-UHFFFAOYSA-N
MW352.04 g/mol
LogP1.65
Rot. Bonds6

About 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene

2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene (PubChem CID 54551646) has the molecular formula C7H12Br2O4S and a molecular weight of 352.04 g/mol. Its IUPAC name is 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene.

Molecular Properties

Compound Name2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
PubChem CID54551646
Molecular FormulaC7H12Br2O4S
Molecular Weight352.04 g/mol
Exact Mass349.88
IUPAC Name2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
SMILESCOCC(Br)=C(COC)S(=O)(=O)CBr
InChIInChI=1S/C7H12Br2O4S/c1-12-3-6(9)7(4-13-2)14(10,11)5-8/h3-5H2,1-2H3
InChIKeyZKHYHJRGYALVQT-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.04
LogP ≤ 51.65
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

(E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene
CID 88825340
2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
CID 54165566
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
CID 83083828
1-methoxy-3-methylsulfonylpropan-2-one
CID 44558334
2-(bromomethyl)-3-methoxyprop-1-ene
CID 58060002
1-fluoro-3-methoxypropan-2-one
CID 163646896
bromo(methoxy)methane;methanol
CID 175191460
ethane;methane;methanesulfonic acid;methoxyethane;propane
CID 160590924
1-bromo-N-(2-methoxyethyl)methanesulfonamide
CID 83093001
2-methoxyacetic acid;titanium
CID 174298740
2-methoxyacetic acid;silver
CID 158784523
1,4-dimethoxy-2-methylsulfonylbut-2-ene
CID 54174822

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
The IUPAC name of 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene (CID 54551646) is 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene.
What is the SMILES notation for 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
The canonical SMILES for 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene is COCC(Br)=C(COC)S(=O)(=O)CBr.
What is the InChIKey of 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
The InChIKey is ZKHYHJRGYALVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O4S/c1-12-3-6(9)7(4-13-2)14(10,11)5-8/h3-5H2,1-2H3.
What are the key properties of 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene has a molecular weight of 352.04 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene is sourced from PubChem (CID 54551646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).