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1314960-92-3,MFCD19200778
Catalog No.:AA019TAF
1314960-92-3 | 4-(Chlorosulfonyl)-3-methylbenzoic acid
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  • Technical Information
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Technical Information
Catalog Number:
AA019TAF
Chemical Name:
4-(Chlorosulfonyl)-3-methylbenzoic acid
CAS Number:
1314960-92-3
Molecular Formula:
C8H7ClO4S
Molecular Weight:
234.6568
MDL Number:
MFCD19200778
IUPAC Name:
4-chlorosulfonyl-3-methylbenzoic acid
InChI:
InChI=1S/C8H7ClO4S/c1-5-4-6(8(10)11)2-3-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)
InChI Key:
QWHLQLIKSZYXRF-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)C)S(=O)(=O)Cl
Properties
Computed Properties
 
Complexity:
319  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.975g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
234.65g/mol
Monoisotopic Mass:
233.975g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  

Synonyms
 
4-(chlorosulfonyl)-3-methylbenzoic acid 
1314960-92-3 
SCHEMBL11893905 
QWHLQLIKSZYXRF-UHFFFAOYSA-N 
AKOS006333989 
ZINC100654128 
4-Chlorosulfonyl-3-methyl-benzoic acid 
NE32984 
Literature
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