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117411-39-9 | Benzoic acid, 3-methoxy-4-(phenylthio)-, methyl ester
CAS No: 117411-39-9 Catalog No: AG000E9U MDL No:
Product Description
Catalog Number:
AG000E9U
Chemical Name:
Benzoic acid, 3-methoxy-4-(phenylthio)-, methyl ester
CAS Number:
117411-39-9
Molecular Formula:
C15H14O3S
Molecular Weight:
274.3349
IUPAC Name:
methyl 3-methoxy-4-phenylsulfanylbenzoate
InChI:
InChI=1S/C15H14O3S/c1-17-13-10-11(15(16)18-2)8-9-14(13)19-12-6-4-3-5-7-12/h3-10H,1-2H3
InChI Key:
WJUVAJPRMSPIRH-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)OC)Sc1ccccc1
Properties
Complexity:
289
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:
0
Isotope Atom Count:
0
Molecular Weight:
274.334g/mol
Monoisotopic Mass:
274.066g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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