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141857-29-6 | [1,1'-Biphenyl]-4-acetic acid, α-[(R)-hydroxy[4-(methylthio)phenyl]methyl]-, (αR)-rel-
CAS No: 141857-29-6 Catalog No: AG001H9C MDL No:
Product Description
Catalog Number:
AG001H9C
Chemical Name:
[1,1'-Biphenyl]-4-acetic acid, α-[(R)-hydroxy[4-(methylthio)phenyl]methyl]-, (αR)-rel-
CAS Number:
141857-29-6
Molecular Formula:
C22H20O3S
Molecular Weight:
364.4574
IUPAC Name:
2-(hydroxymethyl)-3-(4-methylsulfanylphenyl)-2-(2-phenylphenyl)propanoic acid
InChI:
InChI=1S/C23H22O3S/c1-27-19-13-11-17(12-14-19)15-23(16-24,22(25)26)21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-14,24H,15-16H2,1H3,(H,25,26)
InChI Key:
WVOUEQGJZMBZIF-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)[C@@H]([C@@H](c1ccc(cc1)c1ccccc1)C(=O)O)O
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.129g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
378.486g/mol
Monoisotopic Mass:
378.129g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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