(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene

C13H19BrO2S — CID 65017209

IUPAC(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene
SMILESCC(C)(C)S(=O)(=O)CC(CBr)c1ccccc1
InChIInChI=1S/C13H19BrO2S/c1-13(2,3)17(15,16)10-12(9-14)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyYMWVGTFPNDXBKS-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.38
Rot. Bonds4

About (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene

(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene (PubChem CID 65017209) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene.

Molecular Properties

Compound Name(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene
PubChem CID65017209
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene
SMILESCC(C)(C)S(=O)(=O)CC(CBr)c1ccccc1
InChIInChI=1S/C13H19BrO2S/c1-13(2,3)17(15,16)10-12(9-14)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyYMWVGTFPNDXBKS-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.38
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-bromo-3-ethylsulfonylpropan-2-yl)benzene
CID 65017155
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
CID 106734651
(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
CID 106734611
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
CID 106734667
(1-bromo-4-tert-butylsulfonylbutyl)benzene
CID 106729114
2-[(2R)-2-phenylpropyl]sulfonylpropan-2-amine
CID 68807261
1-bromododecan-2-ylbenzene
CID 66043461
1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol
CID 79389825
N-(4-bromo-2,2-dimethylbutyl)-2-phenylpropane-1-sulfonamide
CID 106145736
[4-bromo-1,3-diphenyl-1-(2-phenylpropyl)butyl]benzene
CID 150072887
(2-methylsulfonyl-1-phenylethyl)benzene
CID 23546848
(4-methyl-4-methylsulfonylpentan-2-yl)benzene
CID 134582598

Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene?
The IUPAC name of (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene (CID 65017209) is (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene.
What is the SMILES notation for (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene?
The canonical SMILES for (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene is CC(C)(C)S(=O)(=O)CC(CBr)c1ccccc1.
What is the InChIKey of (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene?
The InChIKey is YMWVGTFPNDXBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-13(2,3)17(15,16)10-12(9-14)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene?
(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene has a molecular weight of 319.26 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene is sourced from PubChem (CID 65017209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).