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84851-57-0 | Benzoic acid, 4-[1-(phenylthio)ethyl]-, methyl ester
CAS No: 84851-57-0 Catalog No: AG004QSW MDL No:
Product Description
Catalog Number:
AG004QSW
Chemical Name:
Benzoic acid, 4-[1-(phenylthio)ethyl]-, methyl ester
CAS Number:
84851-57-0
Molecular Formula:
C16H16O2S
Molecular Weight:
272.3620
IUPAC Name:
methyl 4-(1-phenylsulfanylethyl)benzoate
InChI:
InChI=1S/C16H16O2S/c1-12(19-15-6-4-3-5-7-15)13-8-10-14(11-9-13)16(17)18-2/h3-12H,1-2H3
InChI Key:
MAQJPUBVOPRYIS-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(Sc1ccccc1)C
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.087g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.362g/mol
Monoisotopic Mass:
272.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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