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88465-12-7 | Disulfide, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl1-methylpropyl
CAS No: 88465-12-7 Catalog No: AG004BW0 MDL No:
Product Description
Catalog Number:
AG004BW0
Chemical Name:
Disulfide, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl1-methylpropyl
CAS Number:
88465-12-7
Molecular Formula:
C34H28Cl2F6N2O6S2
Molecular Weight:
809.6223
IUPAC Name:
2-chloro-1-[3-[2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butan-2-yldisulfanyl]butan-2-yl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C34H28Cl2F6N2O6S2/c1-5-31(3,23-17-21(9-11-27(23)43(45)46)49-29-13-7-19(15-25(29)35)33(37,38)39)51-52-32(4,6-2)24-18-22(10-12-28(24)44(47)48)50-30-14-8-20(16-26(30)36)34(40,41)42/h7-18H,5-6H2,1-4H3
InChI Key:
MXJGHZGEVXWYRG-UHFFFAOYSA-N
SMILES:
CCC(c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)(SSC(c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)(CC)C)C
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
808.067g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
809.616g/mol
Monoisotopic Mass:
808.067g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
11.9
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