1-(4-bromobutylsulfonyl)octane

C12H25BrO2S — CID 12518319

IUPAC1-(4-bromobutylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CCCCBr
InChIInChI=1S/C12H25BrO2S/c1-2-3-4-5-6-8-11-16(14,15)12-9-7-10-13/h2-12H2,1H3
InChIKeyYZMLLHSHJUOIMX-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.94
Rot. Bonds11

About 1-(4-bromobutylsulfonyl)octane

1-(4-bromobutylsulfonyl)octane (PubChem CID 12518319) has the molecular formula C12H25BrO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-(4-bromobutylsulfonyl)octane.

Molecular Properties

Compound Name1-(4-bromobutylsulfonyl)octane
PubChem CID12518319
Molecular FormulaC12H25BrO2S
Molecular Weight313.30 g/mol
Exact Mass312.08
IUPAC Name1-(4-bromobutylsulfonyl)octane
SMILESCCCCCCCCS(=O)(=O)CCCCBr
InChIInChI=1S/C12H25BrO2S/c1-2-3-4-5-6-8-11-16(14,15)12-9-7-10-13/h2-12H2,1H3
InChIKeyYZMLLHSHJUOIMX-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.94
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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Related Compounds

1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-bromononadecane
CID 20496
1-bromooctane
CID 159764808
1-bromooctadecane
CID 8218
1-bromo-9-(2-methylpropylsulfonyl)nonane
CID 105343521
1-bromohexadecane;methane
CID 174415075
octylsulfonylmethanol
CID 71381698
1-bromo-4-(2-methylpropylsulfonyl)butane
CID 43444502
magnesium;1-bromopentadecane;hydride
CID 173122979

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutylsulfonyl)octane?
The IUPAC name of 1-(4-bromobutylsulfonyl)octane (CID 12518319) is 1-(4-bromobutylsulfonyl)octane.
What is the SMILES notation for 1-(4-bromobutylsulfonyl)octane?
The canonical SMILES for 1-(4-bromobutylsulfonyl)octane is CCCCCCCCS(=O)(=O)CCCCBr.
What is the InChIKey of 1-(4-bromobutylsulfonyl)octane?
The InChIKey is YZMLLHSHJUOIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO2S/c1-2-3-4-5-6-8-11-16(14,15)12-9-7-10-13/h2-12H2,1H3.
What are the key properties of 1-(4-bromobutylsulfonyl)octane?
1-(4-bromobutylsulfonyl)octane has a molecular weight of 313.30 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutylsulfonyl)octane is sourced from PubChem (CID 12518319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).