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821768-64-3 | Benzoic acid, 4-[(2-hydroxy-1-phenylethyl)thio]-
CAS No: 821768-64-3 Catalog No: AG004VRZ MDL No:
Product Description
Catalog Number:
AG004VRZ
Chemical Name:
Benzoic acid, 4-[(2-hydroxy-1-phenylethyl)thio]-
CAS Number:
821768-64-3
Molecular Formula:
C15H14O3S
Molecular Weight:
274.3349
IUPAC Name:
4-(2-hydroxy-1-phenylethyl)sulfanylbenzoic acid
InChI:
InChI=1S/C15H14O3S/c16-10-14(11-4-2-1-3-5-11)19-13-8-6-12(7-9-13)15(17)18/h1-9,14,16H,10H2,(H,17,18)
InChI Key:
WMJLIQHYCWDLMG-UHFFFAOYSA-N
SMILES:
OCC(c1ccccc1)Sc1ccc(cc1)C(=O)O
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.066g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
274.334g/mol
Monoisotopic Mass:
274.066g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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