1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene

C14H19BrCl2O2S — CID 106734885

IUPAC1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
SMILESCC(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrCl2O2S/c1-11(2)20(18,19)8-7-14(9-16,10-17)12-3-5-13(15)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyPHQHBTRJXONDKX-UHFFFAOYSA-N
MW402.18 g/mol
LogP4.38
Rot. Bonds7

About 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene

1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene (PubChem CID 106734885) has the molecular formula C14H19BrCl2O2S and a molecular weight of 402.18 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
PubChem CID106734885
Molecular FormulaC14H19BrCl2O2S
Molecular Weight402.18 g/mol
Exact Mass399.97
IUPAC Name1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
SMILESCC(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrCl2O2S/c1-11(2)20(18,19)8-7-14(9-16,10-17)12-3-5-13(15)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyPHQHBTRJXONDKX-UHFFFAOYSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.18
LogP ≤ 54.38
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-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene
CID 106734867
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
1-bromo-2-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734891
1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 114271575
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
2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
CID 106730839
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
CID 106734821
2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol
CID 106734816

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene (CID 106734885) is 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene is CC(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene?
The InChIKey is PHQHBTRJXONDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrCl2O2S/c1-11(2)20(18,19)8-7-14(9-16,10-17)12-3-5-13(15)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene?
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene has a molecular weight of 402.18 g/mol, XLogP of 4.38, 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)-4-propan-2-ylsulfonylbutan-2-yl]benzene is sourced from PubChem (CID 106734885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).