(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene

C13H19BrO2S — CID 106734611

IUPAC(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
SMILESCC(C)S(=O)(=O)CCC(CBr)c1ccccc1
InChIInChI=1S/C13H19BrO2S/c1-11(2)17(15,16)9-8-13(10-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeySQBSOKHFHOWQNA-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.38
Rot. Bonds6

About (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene

(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene (PubChem CID 106734611) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene.

Molecular Properties

Compound Name(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
PubChem CID106734611
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene
SMILESCC(C)S(=O)(=O)CCC(CBr)c1ccccc1
InChIInChI=1S/C13H19BrO2S/c1-11(2)17(15,16)9-8-13(10-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeySQBSOKHFHOWQNA-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-phenyl-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103912531
(1-chloro-5-propan-2-ylsulfonylpentyl)benzene
CID 106732517
(1-bromo-3-tert-butylsulfonylpropan-2-yl)benzene
CID 65017209
1-bromododecan-2-ylbenzene
CID 66043461
2-(4-chlorophenyl)-N-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106730148
(3R)-3-(2-methylphenyl)-3-phenyl-N-(2-propan-2-ylsulfonylethyl)propanamide
CID 97284820
N-(3-bromo-2-phenylpropyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870804
N-ethyl-1-phenyl-5-propan-2-ylsulfonylpentan-1-amine
CID 106732316
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
CID 106734651
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-fluorobenzene
CID 106734667

Frequently Asked Questions

What is the IUPAC name of (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene?
The IUPAC name of (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene (CID 106734611) is (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene.
What is the SMILES notation for (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene?
The canonical SMILES for (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene is CC(C)S(=O)(=O)CCC(CBr)c1ccccc1.
What is the InChIKey of (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene?
The InChIKey is SQBSOKHFHOWQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-11(2)17(15,16)9-8-13(10-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3.
What are the key properties of (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene?
(1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene has a molecular weight of 319.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-4-propan-2-ylsulfonylbutan-2-yl)benzene is sourced from PubChem (CID 106734611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).