1-bromo-4-(3-methoxypropylsulfonyl)butane

C8H17BrO3S — CID 63857363

IUPAC1-bromo-4-(3-methoxypropylsulfonyl)butane
SMILESCOCCCS(=O)(=O)CCCCBr
InChIInChI=1S/C8H17BrO3S/c1-12-6-4-8-13(10,11)7-3-2-5-9/h2-8H2,1H3
InChIKeyARYHJRNLTAKIRK-UHFFFAOYSA-N
MW273.19 g/mol
LogP1.61
Rot. Bonds8

About 1-bromo-4-(3-methoxypropylsulfonyl)butane

1-bromo-4-(3-methoxypropylsulfonyl)butane (PubChem CID 63857363) has the molecular formula C8H17BrO3S and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-bromo-4-(3-methoxypropylsulfonyl)butane.

Molecular Properties

Compound Name1-bromo-4-(3-methoxypropylsulfonyl)butane
PubChem CID63857363
Molecular FormulaC8H17BrO3S
Molecular Weight273.19 g/mol
Exact Mass272.01
IUPAC Name1-bromo-4-(3-methoxypropylsulfonyl)butane
SMILESCOCCCS(=O)(=O)CCCCBr
InChIInChI=1S/C8H17BrO3S/c1-12-6-4-8-13(10,11)7-3-2-5-9/h2-8H2,1H3
InChIKeyARYHJRNLTAKIRK-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-methoxypropylsulfonyl)butane?
The IUPAC name of 1-bromo-4-(3-methoxypropylsulfonyl)butane (CID 63857363) is 1-bromo-4-(3-methoxypropylsulfonyl)butane.
What is the SMILES notation for 1-bromo-4-(3-methoxypropylsulfonyl)butane?
The canonical SMILES for 1-bromo-4-(3-methoxypropylsulfonyl)butane is COCCCS(=O)(=O)CCCCBr.
What is the InChIKey of 1-bromo-4-(3-methoxypropylsulfonyl)butane?
The InChIKey is ARYHJRNLTAKIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO3S/c1-12-6-4-8-13(10,11)7-3-2-5-9/h2-8H2,1H3.
What are the key properties of 1-bromo-4-(3-methoxypropylsulfonyl)butane?
1-bromo-4-(3-methoxypropylsulfonyl)butane has a molecular weight of 273.19 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-methoxypropylsulfonyl)butane is sourced from PubChem (CID 63857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).