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828276-80-8 | Butanoic acid, 3-hydroxy-4-[(phenylsulfonyl)oxy]-, butyl ester
CAS No: 828276-80-8 Catalog No: AG004SOE MDL No:
Product Description
Catalog Number:
AG004SOE
Chemical Name:
Butanoic acid, 3-hydroxy-4-[(phenylsulfonyl)oxy]-, butyl ester
CAS Number:
828276-80-8
Molecular Formula:
C14H20O6S
Molecular Weight:
316.3700
IUPAC Name:
butyl 4-(benzenesulfonyloxy)-3-hydroxybutanoate
InChI:
InChI=1S/C14H20O6S/c1-2-3-9-19-14(16)10-12(15)11-20-21(17,18)13-7-5-4-6-8-13/h4-8,12,15H,2-3,9-11H2,1H3
InChI Key:
HLVBOODARYFRFL-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)CC(COS(=O)(=O)c1ccccc1)O
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.098g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.368g/mol
Monoisotopic Mass:
316.098g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
98.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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