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828276-69-3 | Butanoic acid, 3-hydroxy-4-[(methylsulfonyl)oxy]-, methyl ester
CAS No: 828276-69-3 Catalog No: AG004SOG MDL No:
Product Description
Catalog Number:
AG004SOG
Chemical Name:
Butanoic acid, 3-hydroxy-4-[(methylsulfonyl)oxy]-, methyl ester
CAS Number:
828276-69-3
Molecular Formula:
C6H12O6S
Molecular Weight:
212.2209
IUPAC Name:
methyl 3-hydroxy-4-methylsulfonyloxybutanoate
InChI:
InChI=1S/C6H12O6S/c1-11-6(8)3-5(7)4-12-13(2,9)10/h5,7H,3-4H2,1-2H3
InChI Key:
NZFKWKONOPAGLX-UHFFFAOYSA-N
SMILES:
COC(=O)CC(COS(=O)(=O)C)O
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.035g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.216g/mol
Monoisotopic Mass:
212.035g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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