1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene

C15H23BrO2S — CID 63205484

IUPAC1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C(C(C)C)C(C)Br)cc1
InChIInChI=1S/C15H23BrO2S/c1-5-10-19(17,18)14-8-6-13(7-9-14)15(11(2)3)12(4)16/h6-9,11-12,15H,5,10H2,1-4H3
InChIKeyFCCTXOOHLVJHLA-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.39
Rot. Bonds6

About 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene

1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene (PubChem CID 63205484) has the molecular formula C15H23BrO2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene
PubChem CID63205484
Molecular FormulaC15H23BrO2S
Molecular Weight347.32 g/mol
Exact Mass346.06
IUPAC Name1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene
SMILESCCCS(=O)(=O)c1ccc(C(C(C)C)C(C)Br)cc1
InChIInChI=1S/C15H23BrO2S/c1-5-10-19(17,18)14-8-6-13(7-9-14)15(11(2)3)12(4)16/h6-9,11-12,15H,5,10H2,1-4H3
InChIKeyFCCTXOOHLVJHLA-UHFFFAOYSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene?
The IUPAC name of 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene (CID 63205484) is 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene.
What is the SMILES notation for 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene?
The canonical SMILES for 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene is CCCS(=O)(=O)c1ccc(C(C(C)C)C(C)Br)cc1.
What is the InChIKey of 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene?
The InChIKey is FCCTXOOHLVJHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2S/c1-5-10-19(17,18)14-8-6-13(7-9-14)15(11(2)3)12(4)16/h6-9,11-12,15H,5,10H2,1-4H3.
What are the key properties of 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene?
1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene has a molecular weight of 347.32 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene is sourced from PubChem (CID 63205484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).