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137571-38-1 | Benzoic acid, 3-[(phenylthio)methyl]-, methyl ester
CAS No: 137571-38-1 Catalog No: AG0013KC MDL No:MFCD09966166
Product Description
Catalog Number:
AG0013KC
Chemical Name:
Benzoic acid, 3-[(phenylthio)methyl]-, methyl ester
CAS Number:
137571-38-1
Molecular Formula:
C15H14O2S
Molecular Weight:
258.3355
MDL Number:
MFCD09966166
IUPAC Name:
methyl 3-(phenylsulfanylmethyl)benzoate
InChI:
InChI=1S/C15H14O2S/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChI Key:
URECULOMFFFPEL-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)CSc1ccccc1
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.071g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.335g/mol
Monoisotopic Mass:
258.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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