1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene

C15H21BrCl2O2S — CID 106734886

IUPAC1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrCl2O2S/c1-14(2,3)21(19,20)9-8-15(10-17,11-18)12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyOOPRHGDIMZLSJM-UHFFFAOYSA-N
MW416.21 g/mol
LogP4.77
Rot. Bonds6

About 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene

1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene (PubChem CID 106734886) has the molecular formula C15H21BrCl2O2S and a molecular weight of 416.21 g/mol. Its IUPAC name is 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
PubChem CID106734886
Molecular FormulaC15H21BrCl2O2S
Molecular Weight416.21 g/mol
Exact Mass413.98
IUPAC Name1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
SMILESCC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrCl2O2S/c1-14(2,3)21(19,20)9-8-15(10-17,11-18)12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyOOPRHGDIMZLSJM-UHFFFAOYSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 54.77
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-(1-methanesulfonylethyl)benzene
CID 102538425
1-Bromo-4-(3-((methyl-d3)sulfonyl)prop-1-en-2-yl)benzene
CID 172226229
1-Bromo-4-[chloro(3,3,3-trifluoropropylsulfonyl)methyl]benzene
CID 140164600
1-Bromo-4-(3-(methylsulfonyl)prop-1-en-2-yl)benzene
CID 10265396
2-(4-Bromophenyl)-5-hexyl-2,3-dihydrothiophene 1,1-dioxide
CID 134881610
3-[(4-Bromo-2-fluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 61633500
1-Bromo-4-(1-chloro-2-methylsulfonylethyl)-2,5-difluorobenzene
CID 64212670
1-Bromo-4-(1-chloro-2-methyl-2-methylsulfonylpropyl)-2,5-difluorobenzene
CID 64212671
3-[(4-Bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
3-[1-(5-Bromo-2-fluorophenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034188
3-[1-(4-Bromo-2-fluorophenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034636
3-[1-(2-Bromo-5-fluorophenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036213

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene (CID 106734886) is 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene is CC(C)(C)S(=O)(=O)CCC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The InChIKey is OOPRHGDIMZLSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrCl2O2S/c1-14(2,3)21(19,20)9-8-15(10-17,11-18)12-4-6-13(16)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene?
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene has a molecular weight of 416.21 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene is sourced from PubChem (CID 106734886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).