1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene

C11H13BrCl2O2S — CID 10689844

IUPAC1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene
SMILESO=S(=O)(CCCCCBr)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13BrCl2O2S/c12-6-2-1-3-7-17(15,16)11-5-4-9(13)8-10(11)14/h4-5,8H,1-3,6-7H2
InChIKeyQMBVFTODDAMGPG-UHFFFAOYSA-N
MW360.10 g/mol
LogP4.33
Rot. Bonds6

About 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene

1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene (PubChem CID 10689844) has the molecular formula C11H13BrCl2O2S and a molecular weight of 360.10 g/mol. Its IUPAC name is 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene
PubChem CID10689844
Molecular FormulaC11H13BrCl2O2S
Molecular Weight360.10 g/mol
Exact Mass357.92
IUPAC Name1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene
SMILESO=S(=O)(CCCCCBr)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13BrCl2O2S/c12-6-2-1-3-7-17(15,16)11-5-4-9(13)8-10(11)14/h4-5,8H,1-3,6-7H2
InChIKeyQMBVFTODDAMGPG-UHFFFAOYSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.10
LogP ≤ 54.33
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-(5-bromopentylsulfonyl)-2,4-dichlorobenzene?
The IUPAC name of 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene (CID 10689844) is 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene.
What is the SMILES notation for 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene?
The canonical SMILES for 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene is O=S(=O)(CCCCCBr)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene?
The InChIKey is QMBVFTODDAMGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2O2S/c12-6-2-1-3-7-17(15,16)11-5-4-9(13)8-10(11)14/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene?
1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene has a molecular weight of 360.10 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentylsulfonyl)-2,4-dichlorobenzene is sourced from PubChem (CID 10689844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).