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80430-22-4 | Benzoic acid,5-amino-2-[(methylsulfonyl)oxy]-, methyl ester
CAS No: 80430-22-4 Catalog No: AG0053AA MDL No:
Product Description
Catalog Number:
AG0053AA
Chemical Name:
Benzoic acid,5-amino-2-[(methylsulfonyl)oxy]-, methyl ester
CAS Number:
80430-22-4
Molecular Formula:
C9H11NO5S
Molecular Weight:
245.2523
IUPAC Name:
methyl 5-amino-2-methylsulfonyloxybenzoate
InChI:
InChI=1S/C9H11NO5S/c1-14-9(11)7-5-6(10)3-4-8(7)15-16(2,12)13/h3-5H,10H2,1-2H3
InChI Key:
AFAXOMKIWYLNSJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(N)ccc1OS(=O)(=O)C
EC Number:
821-754-4
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.036g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.249g/mol
Monoisotopic Mass:
245.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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