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126535-26-0 | Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester
CAS No: 126535-26-0 Catalog No: AG000SWV MDL No:MFCD09030584
Product Description
Catalog Number:
AG000SWV
Chemical Name:
Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester
CAS Number:
126535-26-0
Molecular Formula:
C9H9ClO4S
Molecular Weight:
248.6834
MDL Number:
MFCD09030584
IUPAC Name:
methyl 2-chlorosulfonyl-3-methylbenzoate
InChI:
InChI=1S/C9H9ClO4S/c1-6-4-3-5-7(9(11)14-2)8(6)15(10,12)13/h3-5H,1-2H3
InChI Key:
YZNFOAXNTIGWQG-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1S(=O)(=O)Cl)C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.991g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.677g/mol
Monoisotopic Mass:
247.991g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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