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313346-23-5,MFCD09049987
Catalog No.:AA019N6K

313346-23-5 | 5-(chlorosulfonyl)-2,4-dimethylbenzoic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
95%
in stock  
$117.00   $82.00
- +
5g
95%
in stock  
$354.00   $248.00
- +
25g
95%
in stock  
$1,766.00   $1,236.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA019N6K
Chemical Name:
5-(chlorosulfonyl)-2,4-dimethylbenzoic acid
CAS Number:
313346-23-5
Molecular Formula:
C9H9ClO4S
Molecular Weight:
248.6834
MDL Number:
MFCD09049987
SMILES:
OC(=O)c1cc(c(cc1C)C)S(=O)(=O)Cl
Properties
Computed Properties
 
Complexity:
346  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0  
Rotatable Bond Count:
2  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
2.2  

Downstream Synthesis Route
313346-23-5   
2,4-dimethyl-5-sulfinobenzoicacid 

[1]Patent:WO2018/89433,2018,A1.Locationinpatent:Paragraph00369

[2]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

[1]Patent:WO2018/89433,2018,A1.Locationinpatent:Paragraph00368;00623

[2]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

[3]AngewandteChemie-InternationalEdition,2017,vol.56,p.248-253    Angew.Chem.,2017,vol.129,p.254-259,6

[1]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

313346-23-5   
N-diaminomethylene-2,4-dimethyl-5-methylsulfonylbenzamide 

[1]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

C29H37N3O 
  313346-23-5   
C38H45N3O5S 

[1]AngewandteChemie-InternationalEdition,2017,vol.56,p.248-253    Angew.Chem.,2017,vol.129,p.254-259

Literature
Quotation Request
Company Name:
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Additional Info:
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SDS
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Tags:313346-23-5 Molecular Formula|313346-23-5 MDL|313346-23-5 SMILES|313346-23-5 5-(chlorosulfonyl)-2,4-dimethylbenzoic acid
Catalog No.: AA019N6K
313346-23-5,MFCD09049987
313346-23-5 | 5-(chlorosulfonyl)-2,4-dimethylbenzoic acid
Pack Size： 1g
Purity： 95%
in stock
$117.00 $82.00
Pack Size： 5g
Purity： 95%
in stock
$354.00 $248.00
Pack Size： 25g
Purity： 95%
in stock
$1,766.00 $1,236.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA019N6K
Chemical Name: 5-(chlorosulfonyl)-2,4-dimethylbenzoic acid
CAS Number: 313346-23-5
Molecular Formula: C9H9ClO4S
Molecular Weight: 248.6834
MDL Number: MFCD09049987
SMILES: OC(=O)c1cc(c(cc1C)C)S(=O)(=O)Cl
Properties
Complexity: 346  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 15  
Hydrogen Bond Acceptor Count: 4  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0  
Rotatable Bond Count: 2  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 2.2  
Downstream Synthesis Route
313346-23-5   
2,4-dimethyl-5-sulfinobenzoicacid 

[1]Patent:WO2018/89433,2018,A1.Locationinpatent:Paragraph00369

[2]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

611-01-8    313346-23-5 

[1]Patent:WO2018/89433,2018,A1.Locationinpatent:Paragraph00368;00623

[2]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

[3]AngewandteChemie-InternationalEdition,2017,vol.56,p.248-253    Angew.Chem.,2017,vol.129,p.254-259,6

313346-23-5    176641-71-7 

[1]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

313346-23-5   
N-diaminomethylene-2,4-dimethyl-5-methylsulfonylbenzamide 

[1]JournalofMedicinalChemistry,1997,vol.40,p.2017-2034

C29H37N3O 
  313346-23-5   
C38H45N3O5S 

[1]AngewandteChemie-InternationalEdition,2017,vol.56,p.248-253    Angew.Chem.,2017,vol.129,p.254-259

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