(1-bromo-4-tert-butylsulfonylbutyl)benzene

C14H21BrO2S — CID 106729114

IUPAC(1-bromo-4-tert-butylsulfonylbutyl)benzene
SMILESCC(C)(C)S(=O)(=O)CCCC(Br)c1ccccc1
InChIInChI=1S/C14H21BrO2S/c1-14(2,3)18(16,17)11-7-10-13(15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyXAFJEOYCGYYFEM-UHFFFAOYSA-N
MW333.29 g/mol
LogP4.12
Rot. Bonds5

About (1-bromo-4-tert-butylsulfonylbutyl)benzene

(1-bromo-4-tert-butylsulfonylbutyl)benzene (PubChem CID 106729114) has the molecular formula C14H21BrO2S and a molecular weight of 333.29 g/mol. Its IUPAC name is (1-bromo-4-tert-butylsulfonylbutyl)benzene.

Molecular Properties

Compound Name(1-bromo-4-tert-butylsulfonylbutyl)benzene
PubChem CID106729114
Molecular FormulaC14H21BrO2S
Molecular Weight333.29 g/mol
Exact Mass332.04
IUPAC Name(1-bromo-4-tert-butylsulfonylbutyl)benzene
SMILESCC(C)(C)S(=O)(=O)CCCC(Br)c1ccccc1
InChIInChI=1S/C14H21BrO2S/c1-14(2,3)18(16,17)11-7-10-13(15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3
InChIKeyXAFJEOYCGYYFEM-UHFFFAOYSA-N
XLogP4.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 54.12
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

4-bromo-1-tert-butylsulfonylhexane
CID 106729129
5-bromo-5-phenylpentan-2-one
CID 70081529
5-bromo-5-phenylpentanoic acid
CID 174858341
(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene
CID 65017209
(1-bromo-6-methoxyhexyl)benzene
CID 64508790
1-bromohex-5-enylbenzene
CID 13296849
3-bromo-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 68510554
(1-bromo-6-methylhept-6-enyl)benzene
CID 114477375
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
CID 106734651
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
CID 106734484
[(1R)-1-bromo-3-methoxypropyl]benzene
CID 129389905
[(1S)-1-tert-butylsulfonylpentyl]benzene
CID 91798440

Frequently Asked Questions

What is the IUPAC name of (1-bromo-4-tert-butylsulfonylbutyl)benzene?
The IUPAC name of (1-bromo-4-tert-butylsulfonylbutyl)benzene (CID 106729114) is (1-bromo-4-tert-butylsulfonylbutyl)benzene.
What is the SMILES notation for (1-bromo-4-tert-butylsulfonylbutyl)benzene?
The canonical SMILES for (1-bromo-4-tert-butylsulfonylbutyl)benzene is CC(C)(C)S(=O)(=O)CCCC(Br)c1ccccc1.
What is the InChIKey of (1-bromo-4-tert-butylsulfonylbutyl)benzene?
The InChIKey is XAFJEOYCGYYFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2S/c1-14(2,3)18(16,17)11-7-10-13(15)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3.
What are the key properties of (1-bromo-4-tert-butylsulfonylbutyl)benzene?
(1-bromo-4-tert-butylsulfonylbutyl)benzene has a molecular weight of 333.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-4-tert-butylsulfonylbutyl)benzene is sourced from PubChem (CID 106729114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).