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127345-02-2 | Benzenemethanol, 3-(1H-tetrazol-5-yl)-α-[(1R,2E,4Z)-14,14,14-trifluoro-1-[[2-(1H-tetrazol-5-yl)ethyl]thio]-2,4-tetradecadienyl]-, (αS)- (9CI)
CAS No: 127345-02-2 Catalog No: AG000WY5 MDL No:
Product Description
Catalog Number:
AG000WY5
Chemical Name:
Benzenemethanol, 3-(1H-tetrazol-5-yl)-α-[(1R,2E,4Z)-14,14,14-trifluoro-1-[[2-(1H-tetrazol-5-yl)ethyl]thio]-2,4-tetradecadienyl]-, (αS)- (9CI)
CAS Number:
127345-02-2
Molecular Formula:
C25H33F3N8OS
Molecular Weight:
550.6427
IUPAC Name:
15,15,15-trifluoro-2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-1-ol
InChI:
InChI=1S/C25H33F3N8OS/c26-25(27,28)16-10-8-6-4-2-1-3-5-7-9-14-21(38-17-15-22-29-33-34-30-22)23(37)19-12-11-13-20(18-19)24-31-35-36-32-24/h5,7,9,11-14,18,21,23,37H,1-4,6,8,10,15-17H2,(H,29,30,33,34)(H,31,32,35,36)
InChI Key:
AISVBCUPJSXTFQ-UHFFFAOYSA-N
SMILES:
O[C@@H](c1cccc(c1)c1nnn[nH]1)[C@@H](/C=C/C=C\CCCCCCCCC(F)(F)F)SCCc1nnn[nH]1
Properties
Complexity:
702
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
550.245g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
550.649g/mol
Monoisotopic Mass:
550.245g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
2
XLogP3:
6.5
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