1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene

C13H17BrCl2O2S — CID 79453506

IUPAC1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
SMILESCS(=O)(=O)CCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrCl2O2S/c1-19(17,18)8-2-7-13(9-15,10-16)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyKSJBFLIKURWQNO-UHFFFAOYSA-N
MW388.15 g/mol
LogP3.99
Rot. Bonds7

About 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene

1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene (PubChem CID 79453506) has the molecular formula C13H17BrCl2O2S and a molecular weight of 388.15 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
PubChem CID79453506
Molecular FormulaC13H17BrCl2O2S
Molecular Weight388.15 g/mol
Exact Mass385.95
IUPAC Name1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
SMILESCS(=O)(=O)CCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrCl2O2S/c1-19(17,18)8-2-7-13(9-15,10-16)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyKSJBFLIKURWQNO-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 53.99
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

1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 114271575
2-(4-chlorophenyl)-5-methylsulfonylpentan-2-amine
CID 63192294
2-(3-bromophenyl)-5-methylsulfonylpentan-2-amine
CID 63192343
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-4-methylbenzene
CID 106734859
5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
CID 103018999
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
CID 79444718

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene (CID 79453506) is 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene is CS(=O)(=O)CCCC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene?
The InChIKey is KSJBFLIKURWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2O2S/c1-19(17,18)8-2-7-13(9-15,10-16)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene?
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene has a molecular weight of 388.15 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene is sourced from PubChem (CID 79453506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).