CAS 98-58-8|(4-Bromophenyl)chlorosulfone|4-bromobenzene-1-sulfonyl chloride|4-Bromobenzenesulfonyl Chloride|p-Bromobenzenesulfonyl Chloride|4-bromobenzenesulfonyl chloride|4'-Bromobenzenesulfonyl Ch...

General Information

Structure

Molecular Formula

C₆H₄BrClO₂S

Molecular Mass

255.51676

Exact Mass

253.88039005

Charge

InChI

InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H

InChIKey

KMMHZIBWCXYAAH-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)S(=O)(=O)Cl

Isomeric Smiles

S(=O)(=O)(c1ccc(cc1)Br)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6883016

LogD (pH = 7.4)

2.6883016

Log P

2.6883016

Molar Refractivity

47.875

Polarizability

19.41129

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

p-Bromobenzenesulfonyl ChlorideBrosyl Chloride(4-Bromophenyl)chlorosulfone4'-Bromobenzenesulfonyl Chloride4-Bromobenzenesulfonyl Chloride4-Bromophenylsulfonyl ChlorideNSC 4506p-Brosyl Chloride4-Bromobenzene-1-sulfonyl Chloridep-Bromophenylsulfonyl Chloridep-BROMOBENZENESULFONYL CHLORIDE4-Bromobenzenesulphonyl chloride4-溴苯磺酰氯4-溴-苯磺酰氯4-Bromobenzenesulfonyl chloride

IUPAC name

4-bromobenzene-1-sulfonyl chloride

IUPAC Traditional name

4-bromobenzenesulfonyl chloride 4-bromobenzene-1-sulfonyl chloride

Names and Identifiers

Registration numbers

PubChem CID

7396

CAS Number

98-58-8

PubChem SID

1620766312485003424846817

MDL Number

Merck Index

Beilstein Number

EC Number

Registration numbers

Properties

Safety Information

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02154864

Crystalline

Sigma Aldrich

108669

Packaging
25, 100 g in glass bottle

TRC

B680170

Used for identification of amines, and also in the synthesis and inhibition studies of substituted N-L-histidinylphenylsulfonyl hydrazide.

Molecule Details

References

PubChem Literature

From Data Sources

• Teng, H., et al.: Biochemistry, 38, 7363 (1999)

• Abdo, M., et al.: Bioorg. Med. Chem., 15, 4427 (1999)

• In the presence of potassium carbonate and a phase-transfer catalyst, N,N'-disubstituted ureas are dehydrated to carbodiimides in high yield: Synthesis, 520 (1987).

• Used in protection of amines as 4-bromobenzenesulfonamides: Synth. Commun., 18, 1615 (1988); Tetrahedron Lett., 30, 2399 (1989).

• Alcohols are converted to 4-brombenzenesulfonate ("brosylate") esters with enhanced leaving group ability relative to the commoner tosylate; see, e.g.: Carbohydr. Res., 46, 53 (1976).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

4-bromobenzene-1-sulfonyl chloride

IUPAC Traditional name

4-bromobenzenesulfonyl chloride 4-bromobenzene-1-sulfonyl chloride

Registration numbers

PubChem CID

7396

CAS Number

98-58-8

PubChem SID

1620766312485003424846817

MDL Number

Merck Index

Beilstein Number

EC Number

Molecule Details

Crystalline

108669

Packaging
25, 100 g in glass bottle

TRC

B680170

Used for identification of amines, and also in the synthesis and inhibition studies of substituted N-L-histidinylphenylsulfonyl hydrazide.

References

PubChem Literature

From Data Sources

• Teng, H., et al.: Biochemistry, 38, 7363 (1999)

• Abdo, M., et al.: Bioorg. Med. Chem., 15, 4427 (1999)

• In the presence of potassium carbonate and a phase-transfer catalyst, N,N'-disubstituted ureas are dehydrated to carbodiimides in high yield: Synthesis, 520 (1987).

• Used in protection of amines as 4-bromobenzenesulfonamides: Synth. Commun., 18, 1615 (1988); Tetrahedron Lett., 30, 2399 (1989).

• Alcohols are converted to 4-brombenzenesulfonate ("brosylate") esters with enhanced leaving group ability relative to the commoner tosylate; see, e.g.: Carbohydr. Res., 46, 53 (1976).

Bioactivity

PubChem BioAssay

Properties

Safety Information

Molecule

ID:89775