(E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene

C7H13BrO4S — CID 88825340

IUPAC(E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene
SMILESCOC/C(Br)=C(/COC)S(C)(=O)=O
InChIInChI=1S/C7H13BrO4S/c1-11-4-6(8)7(5-12-2)13(3,9)10/h4-5H2,1-3H3/b7-6+
InChIKeyLRIAWBLXNOTVQM-VOTSOKGWSA-N
MW273.15 g/mol
LogP0.93
Rot. Bonds5

About (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene

(E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene (PubChem CID 88825340) has the molecular formula C7H13BrO4S and a molecular weight of 273.15 g/mol. Its IUPAC name is (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene.

Molecular Properties

Compound Name(E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene
PubChem CID88825340
Molecular FormulaC7H13BrO4S
Molecular Weight273.15 g/mol
Exact Mass271.97
IUPAC Name(E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene
SMILESCOC/C(Br)=C(/COC)S(C)(=O)=O
InChIInChI=1S/C7H13BrO4S/c1-11-4-6(8)7(5-12-2)13(3,9)10/h4-5H2,1-3H3/b7-6+
InChIKeyLRIAWBLXNOTVQM-VOTSOKGWSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
CID 54551646
1,4-dimethoxy-2-methylsulfonylbut-2-ene
CID 54174822
1-methoxy-3-methylsulfonylpropan-2-one
CID 44558334
ethane;methane;methanesulfonic acid;methoxyethane;propane
CID 160590924
2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
CID 54165566
N-[2-(methanesulfonamido)ethyl]-2-methoxyacetamide
CID 60729923
2-methoxyacetic acid;silver
CID 158784523
2-methoxyacetic acid;titanium
CID 174298740
2-methoxy-N-(3-methylsulfonylpropyl)acetamide
CID 61149401
[(2-methoxyacetyl)amino] hydrogen sulfate
CID 135378256
1-methoxy-3-propan-2-ylsulfonylpropan-2-one
CID 107511613
barium(2+);bis(2-methoxyacetate)
CID 88657250

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene?
The IUPAC name of (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene (CID 88825340) is (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene.
What is the SMILES notation for (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene?
The canonical SMILES for (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene is COC/C(Br)=C(/COC)S(C)(=O)=O.
What is the InChIKey of (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene?
The InChIKey is LRIAWBLXNOTVQM-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13BrO4S/c1-11-4-6(8)7(5-12-2)13(3,9)10/h4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene?
(E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene has a molecular weight of 273.15 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-1,4-dimethoxy-3-methylsulfonylbut-2-ene is sourced from PubChem (CID 88825340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).