1-(6-bromohexylsulfonyl)-2-methylbenzene

C13H19BrO2S — CID 67518368

IUPAC1-(6-bromohexylsulfonyl)-2-methylbenzene
SMILESCc1ccccc1S(=O)(=O)CCCCCCBr
InChIInChI=1S/C13H19BrO2S/c1-12-8-4-5-9-13(12)17(15,16)11-7-3-2-6-10-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyCLBPUSVYPBLCQN-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.72
Rot. Bonds7

About 1-(6-bromohexylsulfonyl)-2-methylbenzene

1-(6-bromohexylsulfonyl)-2-methylbenzene (PubChem CID 67518368) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-(6-bromohexylsulfonyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(6-bromohexylsulfonyl)-2-methylbenzene
PubChem CID67518368
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name1-(6-bromohexylsulfonyl)-2-methylbenzene
SMILESCc1ccccc1S(=O)(=O)CCCCCCBr
InChIInChI=1S/C13H19BrO2S/c1-12-8-4-5-9-13(12)17(15,16)11-7-3-2-6-10-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyCLBPUSVYPBLCQN-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.72
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-(6-bromohexylsulfonyl)-2-methylbenzene?
The IUPAC name of 1-(6-bromohexylsulfonyl)-2-methylbenzene (CID 67518368) is 1-(6-bromohexylsulfonyl)-2-methylbenzene.
What is the SMILES notation for 1-(6-bromohexylsulfonyl)-2-methylbenzene?
The canonical SMILES for 1-(6-bromohexylsulfonyl)-2-methylbenzene is Cc1ccccc1S(=O)(=O)CCCCCCBr.
What is the InChIKey of 1-(6-bromohexylsulfonyl)-2-methylbenzene?
The InChIKey is CLBPUSVYPBLCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-12-8-4-5-9-13(12)17(15,16)11-7-3-2-6-10-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of 1-(6-bromohexylsulfonyl)-2-methylbenzene?
1-(6-bromohexylsulfonyl)-2-methylbenzene has a molecular weight of 319.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexylsulfonyl)-2-methylbenzene is sourced from PubChem (CID 67518368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).