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157651-95-1 | Benzoic acid, 2-[(methylthio)methyl]-4-(trifluoromethyl)-, methyl ester
CAS No: 157651-95-1 Catalog No: AG001PM0 MDL No:
Product Description
Catalog Number:
AG001PM0
Chemical Name:
Benzoic acid, 2-[(methylthio)methyl]-4-(trifluoromethyl)-, methyl ester
CAS Number:
157651-95-1
Molecular Formula:
C11H11F3O2S
Molecular Weight:
264.2640
IUPAC Name:
methyl 2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoate
InChI:
InChI=1S/C11H11F3O2S/c1-16-10(15)9-4-3-8(11(12,13)14)5-7(9)6-17-2/h3-5H,6H2,1-2H3
InChI Key:
ODYHAIIGWJVZIT-UHFFFAOYSA-N
SMILES:
CSCc1cc(ccc1C(=O)OC)C(F)(F)F
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.043g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
264.262g/mol
Monoisotopic Mass:
264.043g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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