1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene

C11H14BrClO2S — CID 79454715

IUPAC1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
SMILESCS(=O)(=O)CCC(CCl)c1ccccc1Br
InChIInChI=1S/C11H14BrClO2S/c1-16(14,15)7-6-9(8-13)10-4-2-3-5-11(10)12/h2-5,9H,6-8H2,1H3
InChIKeyNDJDUQCCBZYJOI-UHFFFAOYSA-N
MW325.66 g/mol
LogP3.21
Rot. Bonds5

About 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene

1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene (PubChem CID 79454715) has the molecular formula C11H14BrClO2S and a molecular weight of 325.66 g/mol. Its IUPAC name is 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
PubChem CID79454715
Molecular FormulaC11H14BrClO2S
Molecular Weight325.66 g/mol
Exact Mass323.96
IUPAC Name1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
SMILESCS(=O)(=O)CCC(CCl)c1ccccc1Br
InChIInChI=1S/C11H14BrClO2S/c1-16(14,15)7-6-9(8-13)10-4-2-3-5-11(10)12/h2-5,9H,6-8H2,1H3
InChIKeyNDJDUQCCBZYJOI-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.66
LogP ≤ 53.21
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-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
CID 79454374
1-(1-chloro-5-methylsulfonylpentan-2-yl)-2-fluorobenzene
CID 79454995
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene
CID 79454248
2-(2-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 79449397
2-(2-bromophenyl)-4-tert-butylsulfonylbutan-1-ol
CID 106734419
1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene
CID 79438087
2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79449274
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
1-bromo-2-[1-chloro-3-(3-chlorophenyl)propan-2-yl]benzene
CID 79454332
N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide
CID 87025496
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-amine
CID 66143092

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene?
The IUPAC name of 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene (CID 79454715) is 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene?
The canonical SMILES for 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene is CS(=O)(=O)CCC(CCl)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene?
The InChIKey is NDJDUQCCBZYJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO2S/c1-16(14,15)7-6-9(8-13)10-4-2-3-5-11(10)12/h2-5,9H,6-8H2,1H3.
What are the key properties of 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene?
1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene has a molecular weight of 325.66 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene is sourced from PubChem (CID 79454715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).