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86570-96-9 | Benzoic acid, 4-(5-heptyl-1,3-dithian-2-yl)-, 4-cyanophenyl ester
CAS No: 86570-96-9 Catalog No: AG004UKR MDL No:
Product Description
Catalog Number:
AG004UKR
Chemical Name:
Benzoic acid, 4-(5-heptyl-1,3-dithian-2-yl)-, 4-cyanophenyl ester
CAS Number:
86570-96-9
Molecular Formula:
C25H29NO2S2
Molecular Weight:
439.6333
IUPAC Name:
(4-cyanophenyl) 4-(5-heptyl-1,3-dithian-2-yl)benzoate
InChI:
InChI=1S/C25H29NO2S2/c1-2-3-4-5-6-7-20-17-29-25(30-18-20)22-12-10-21(11-13-22)24(27)28-23-14-8-19(16-26)9-15-23/h8-15,20,25H,2-7,17-18H2,1H3
InChI Key:
CCGRGYPGPUKFMF-UHFFFAOYSA-N
SMILES:
CCCCCCCC1CSC(SC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
Properties
Complexity:
551
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.164g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
439.632g/mol
Monoisotopic Mass:
439.164g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
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