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835594-29-1 | Benzoic acid, 4-[5-[(phenylthio)methyl]-3-isoxazolyl]-, methyl ester
CAS No: 835594-29-1 Catalog No: AG004UPG MDL No:
Product Description
Catalog Number:
AG004UPG
Chemical Name:
Benzoic acid, 4-[5-[(phenylthio)methyl]-3-isoxazolyl]-, methyl ester
CAS Number:
835594-29-1
Molecular Formula:
C18H15NO3S
Molecular Weight:
325.3816
IUPAC Name:
methyl 4-[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]benzoate
InChI:
InChI=1S/C18H15NO3S/c1-21-18(20)14-9-7-13(8-10-14)17-11-15(22-19-17)12-23-16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChI Key:
XGPGPJMYXNNGAJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1noc(c1)CSc1ccccc1
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.077g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
325.382g/mol
Monoisotopic Mass:
325.077g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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