1-(3-bromopropylsulfonyl)octane

C11H23BrO2S — CID 12518305

IUPAC1-(3-bromopropylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CCCBr
InChIInChI=1S/C11H23BrO2S/c1-2-3-4-5-6-7-10-15(13,14)11-8-9-12/h2-11H2,1H3
InChIKeyNLJJOISMZKHIPB-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.55
Rot. Bonds10

About 1-(3-bromopropylsulfonyl)octane

1-(3-bromopropylsulfonyl)octane (PubChem CID 12518305) has the molecular formula C11H23BrO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-(3-bromopropylsulfonyl)octane.

Molecular Properties

Compound Name1-(3-bromopropylsulfonyl)octane
PubChem CID12518305
Molecular FormulaC11H23BrO2S
Molecular Weight299.27 g/mol
Exact Mass298.06
IUPAC Name1-(3-bromopropylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CCCBr
InChIInChI=1S/C11H23BrO2S/c1-2-3-4-5-6-7-10-15(13,14)11-8-9-12/h2-11H2,1H3
InChIKeyNLJJOISMZKHIPB-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromopropylsulfonyl)octane?
The IUPAC name of 1-(3-bromopropylsulfonyl)octane (CID 12518305) is 1-(3-bromopropylsulfonyl)octane.
What is the SMILES notation for 1-(3-bromopropylsulfonyl)octane?
The canonical SMILES for 1-(3-bromopropylsulfonyl)octane is CCCCCCCCS(=O)(=O)CCCBr.
What is the InChIKey of 1-(3-bromopropylsulfonyl)octane?
The InChIKey is NLJJOISMZKHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO2S/c1-2-3-4-5-6-7-10-15(13,14)11-8-9-12/h2-11H2,1H3.
What are the key properties of 1-(3-bromopropylsulfonyl)octane?
1-(3-bromopropylsulfonyl)octane has a molecular weight of 299.27 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfonyl)octane is sourced from PubChem (CID 12518305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).