1-bromo-4-(2-methoxyethylsulfonyl)butane

C7H15BrO3S — CID 43445961

IUPAC1-bromo-4-(2-methoxyethylsulfonyl)butane
SMILESCOCCS(=O)(=O)CCCCBr
InChIInChI=1S/C7H15BrO3S/c1-11-5-7-12(9,10)6-3-2-4-8/h2-7H2,1H3
InChIKeyURMAUKARMPUZLV-UHFFFAOYSA-N
MW259.16 g/mol
LogP1.22
Rot. Bonds7

About 1-bromo-4-(2-methoxyethylsulfonyl)butane

1-bromo-4-(2-methoxyethylsulfonyl)butane (PubChem CID 43445961) has the molecular formula C7H15BrO3S and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-bromo-4-(2-methoxyethylsulfonyl)butane.

Molecular Properties

Compound Name1-bromo-4-(2-methoxyethylsulfonyl)butane
PubChem CID43445961
Molecular FormulaC7H15BrO3S
Molecular Weight259.16 g/mol
Exact Mass257.99
IUPAC Name1-bromo-4-(2-methoxyethylsulfonyl)butane
SMILESCOCCS(=O)(=O)CCCCBr
InChIInChI=1S/C7H15BrO3S/c1-11-5-7-12(9,10)6-3-2-4-8/h2-7H2,1H3
InChIKeyURMAUKARMPUZLV-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 65008377
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methoxyethylsulfonyl)butane?
The IUPAC name of 1-bromo-4-(2-methoxyethylsulfonyl)butane (CID 43445961) is 1-bromo-4-(2-methoxyethylsulfonyl)butane.
What is the SMILES notation for 1-bromo-4-(2-methoxyethylsulfonyl)butane?
The canonical SMILES for 1-bromo-4-(2-methoxyethylsulfonyl)butane is COCCS(=O)(=O)CCCCBr.
What is the InChIKey of 1-bromo-4-(2-methoxyethylsulfonyl)butane?
The InChIKey is URMAUKARMPUZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO3S/c1-11-5-7-12(9,10)6-3-2-4-8/h2-7H2,1H3.
What are the key properties of 1-bromo-4-(2-methoxyethylsulfonyl)butane?
1-bromo-4-(2-methoxyethylsulfonyl)butane has a molecular weight of 259.16 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methoxyethylsulfonyl)butane is sourced from PubChem (CID 43445961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).