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100059-58-3 | Propanoic acid, 2-hydroxy-2-methyl-3-(phenylsulfinyl)-, methyl ester
CAS No: 100059-58-3 Catalog No: AG0000SJ MDL No:
Product Description
Catalog Number:
AG0000SJ
Chemical Name:
Propanoic acid, 2-hydroxy-2-methyl-3-(phenylsulfinyl)-, methyl ester
CAS Number:
100059-58-3
Molecular Formula:
C11H14O4S
Molecular Weight:
242.2915
IUPAC Name:
methyl 3-(benzenesulfinyl)-2-hydroxy-2-methylpropanoate
InChI:
InChI=1S/C11H14O4S/c1-11(13,10(12)15-2)8-16(14)9-6-4-3-5-7-9/h3-7,13H,8H2,1-2H3
InChI Key:
QMWHQUSZIKKCKN-UHFFFAOYSA-N
SMILES:
COC(=O)C(CS(=O)c1ccccc1)(O)C
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.061g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.289g/mol
Monoisotopic Mass:
242.061g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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