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89407-48-7 | Benzoic acid, 4-hexyl-, 4-(methylthio)phenyl ester
CAS No: 89407-48-7 Catalog No: AG003VXU MDL No:
Product Description
Catalog Number:
AG003VXU
Chemical Name:
Benzoic acid, 4-hexyl-, 4-(methylthio)phenyl ester
CAS Number:
89407-48-7
Molecular Formula:
C20H24O2S
Molecular Weight:
328.4684
IUPAC Name:
(4-methylsulfanylphenyl) 4-hexylbenzoate
InChI:
InChI=1S/C20H24O2S/c1-3-4-5-6-7-16-8-10-17(11-9-16)20(21)22-18-12-14-19(23-2)15-13-18/h8-15H,3-7H2,1-2H3
InChI Key:
HSMVVEXIZRCRQL-UHFFFAOYSA-N
SMILES:
CCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)SC
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.15g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.47g/mol
Monoisotopic Mass:
328.15g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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