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2516-97-4 | Acetic acid, 2-(methylsulfonyl)-
CAS No: 2516-97-4 Catalog No: AG002QP1 MDL No:MFCD00051843
Product Description
Catalog Number:
AG002QP1
Chemical Name:
Acetic acid, 2-(methylsulfonyl)-
CAS Number:
2516-97-4
Molecular Formula:
C3H6O4S
Molecular Weight:
138.1423
MDL Number:
MFCD00051843
IUPAC Name:
2-methylsulfonylacetic acid
InChI:
InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
InChI Key:
NYEHUAQIJXERLP-UHFFFAOYSA-N
SMILES:
OC(=O)CS(=O)(=O)C
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
137.999g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
138.137g/mol
Monoisotopic Mass:
137.999g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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