1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene

C12H16BrClO2S — CID 79433004

IUPAC1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
SMILESCCS(=O)(=O)CCC(CCl)c1cccc(Br)c1
InChIInChI=1S/C12H16BrClO2S/c1-2-17(15,16)7-6-11(9-14)10-4-3-5-12(13)8-10/h3-5,8,11H,2,6-7,9H2,1H3
InChIKeyKDEAROOUVOJANH-UHFFFAOYSA-N
MW339.68 g/mol
LogP3.60
Rot. Bonds6

About 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene

1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene (PubChem CID 79433004) has the molecular formula C12H16BrClO2S and a molecular weight of 339.68 g/mol. Its IUPAC name is 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
PubChem CID79433004
Molecular FormulaC12H16BrClO2S
Molecular Weight339.68 g/mol
Exact Mass337.97
IUPAC Name1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
SMILESCCS(=O)(=O)CCC(CCl)c1cccc(Br)c1
InChIInChI=1S/C12H16BrClO2S/c1-2-17(15,16)7-6-11(9-14)10-4-3-5-12(13)8-10/h3-5,8,11H,2,6-7,9H2,1H3
InChIKeyKDEAROOUVOJANH-UHFFFAOYSA-N
XLogP3.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
CID 79442851
[2-(3-bromophenyl)-3-chloropropyl]-trimethylsilane
CID 106324242
2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
CID 106730210
2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
CID 79442931
1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene
CID 112592474
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79443653
1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene
CID 107893281
4-ethylsulfonyl-2-(3-fluorophenyl)butan-1-ol
CID 79431449
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroethanesulfonamide
CID 107858584
N-[(1R)-1-(3-bromophenyl)ethyl]-1-chloromethanesulfonamide
CID 107858585
1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79430597
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene (CID 79433004) is 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene is CCS(=O)(=O)CCC(CCl)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene?
The InChIKey is KDEAROOUVOJANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO2S/c1-2-17(15,16)7-6-11(9-14)10-4-3-5-12(13)8-10/h3-5,8,11H,2,6-7,9H2,1H3.
What are the key properties of 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene?
1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene has a molecular weight of 339.68 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene is sourced from PubChem (CID 79433004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).