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828276-84-2 | Butanoic acid, 3-hydroxy-4-[[(4-methylphenyl)sulfonyl]oxy]-, methyl ester
CAS No: 828276-84-2 Catalog No: AG0055P9 MDL No:
Product Description
Catalog Number:
AG0055P9
Chemical Name:
Butanoic acid, 3-hydroxy-4-[[(4-methylphenyl)sulfonyl]oxy]-, methyl ester
CAS Number:
828276-84-2
Molecular Formula:
C12H16O6S
Molecular Weight:
288.3168
IUPAC Name:
methyl 3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate
InChI:
InChI=1S/C12H16O6S/c1-9-3-5-11(6-4-9)19(15,16)18-8-10(13)7-12(14)17-2/h3-6,10,13H,7-8H2,1-2H3
InChI Key:
ASPBGBBCUWBLDW-UHFFFAOYSA-N
SMILES:
COC(=O)CC(COS(=O)(=O)c1ccc(cc1)C)O
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.067g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
288.314g/mol
Monoisotopic Mass:
288.067g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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