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89359-07-9 | Butanedioic acid, (4-methylphenyl)-, (S)-
CAS No: 89359-07-9 Catalog No: AG003YXG MDL No:
Product Description
Catalog Number:
AG003YXG
Chemical Name:
Butanedioic acid, (4-methylphenyl)-, (S)-
CAS Number:
89359-07-9
Molecular Formula:
C11H12O4
Molecular Weight:
208.2106
IUPAC Name:
(2S)-2-(4-methylphenyl)butanedioic acid
InChI:
InChI=1S/C11H12O4/c1-7-2-4-8(5-3-7)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChI Key:
LUFKHUSRYFHILF-VIFPVBQESA-N
SMILES:
OC(=O)[C@H](c1ccc(cc1)C)CC(=O)O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
208.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
208.213g/mol
Monoisotopic Mass:
208.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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