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137225-51-5 | Benzoic acid, 4-(undecyloxy)-, 4-isothiocyanatophenyl ester
CAS No: 137225-51-5 Catalog No: AG0012Z8 MDL No:
Product Description
Catalog Number:
AG0012Z8
Chemical Name:
Benzoic acid, 4-(undecyloxy)-, 4-isothiocyanatophenyl ester
CAS Number:
137225-51-5
Molecular Formula:
C25H31NO3S
Molecular Weight:
425.5835
IUPAC Name:
(4-isothiocyanatophenyl) 4-undecoxybenzoate
InChI:
InChI=1S/C25H31NO3S/c1-2-3-4-5-6-7-8-9-10-19-28-23-15-11-21(12-16-23)25(27)29-24-17-13-22(14-18-24)26-20-30/h11-18H,2-10,19H2,1H3
InChI Key:
TUAPKAGWWATTEE-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)N=C=S
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.202g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.587g/mol
Monoisotopic Mass:
425.202g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.9
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