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89050-49-7 | Benzoic acid, 3-[[4-(ethoxycarbonyl)phenyl]dithio]-, ethyl ester
CAS No: 89050-49-7 Catalog No: AG0041N5 MDL No:
Product Description
Catalog Number:
AG0041N5
Chemical Name:
Benzoic acid, 3-[[4-(ethoxycarbonyl)phenyl]dithio]-, ethyl ester
CAS Number:
89050-49-7
Molecular Formula:
C18H18O4S2
Molecular Weight:
362.4631
IUPAC Name:
ethyl 3-[(4-ethoxycarbonylphenyl)disulfanyl]benzoate
InChI:
InChI=1S/C18H18O4S2/c1-3-21-17(19)13-8-10-15(11-9-13)23-24-16-7-5-6-14(12-16)18(20)22-4-2/h5-12H,3-4H2,1-2H3
InChI Key:
ULSXQQYRPXHUJG-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)SSc1cccc(c1)C(=O)OCC
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.065g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
362.458g/mol
Monoisotopic Mass:
362.065g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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