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

C7H13BrO4S — CID 54165566

IUPAC2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
SMILESCOCC=C(COC)S(=O)(=O)CBr
InChIInChI=1S/C7H13BrO4S/c1-11-4-3-7(5-12-2)13(9,10)6-8/h3H,4-6H2,1-2H3
InChIKeyORKHREWCMAUYEC-UHFFFAOYSA-N
MW273.15 g/mol
LogP0.93
Rot. Bonds6

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

2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene (PubChem CID 54165566) has the molecular formula C7H13BrO4S and a molecular weight of 273.15 g/mol. Its IUPAC name is 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene.

Molecular Properties

Compound Name2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
PubChem CID54165566
Molecular FormulaC7H13BrO4S
Molecular Weight273.15 g/mol
Exact Mass271.97
IUPAC Name2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
SMILESCOCC=C(COC)S(=O)(=O)CBr
InChIInChI=1S/C7H13BrO4S/c1-11-4-3-7(5-12-2)13(9,10)6-8/h3H,4-6H2,1-2H3
InChIKeyORKHREWCMAUYEC-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethoxy-2-methylsulfonylbut-2-ene
CID 54174822
2-bromo-3-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene
CID 54551646
ethane;(Z)-1-methoxy-3-methylpent-2-ene
CID 168979167
1-methoxy-3-methylsulfonylpropan-2-one
CID 44558334
(Z)-3-hydroxy-5-methoxypent-3-en-2-one
CID 6439831
3-methoxyprop-1-ene-1-sulfonic acid
CID 154493989
2-methoxyacetaldehyde;zinc
CID 57446911
2-methoxyacetaldehyde;niobium
CID 87513078
4-methoxybut-2-en-2-olate
CID 58028382
(2E,6Z)-6-(chloromethyl)-1,8-dimethoxy-2-methylocta-2,6-diene
CID 14486227
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
CID 83083828
(Z)-1-methoxy-3-methylpent-2-ene
CID 102323192

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
The IUPAC name of 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene (CID 54165566) is 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene.
What is the SMILES notation for 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
The canonical SMILES for 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene is COCC=C(COC)S(=O)(=O)CBr.
What is the InChIKey of 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
The InChIKey is ORKHREWCMAUYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO4S/c1-11-4-3-7(5-12-2)13(9,10)6-8/h3H,4-6H2,1-2H3.
What are the key properties of 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene?
2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene has a molecular weight of 273.15 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethylsulfonyl)-1,4-dimethoxybut-2-ene is sourced from PubChem (CID 54165566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).