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88465-13-8 | Disulfide, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl2-methylbutyl
CAS No: 88465-13-8 Catalog No: AG004BVZ MDL No:
Product Description
Catalog Number:
AG004BVZ
Chemical Name:
Disulfide, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl2-methylbutyl
CAS Number:
88465-13-8
Molecular Formula:
C36H32Cl2F6N2O6S2
Molecular Weight:
837.6755
IUPAC Name:
2-chloro-1-[3-[1-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methylbutyl]disulfanyl]-2-methylbutyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C36H32Cl2F6N2O6S2/c1-5-19(3)33(25-17-23(9-11-29(25)45(47)48)51-31-13-7-21(15-27(31)37)35(39,40)41)53-54-34(20(4)6-2)26-18-24(10-12-30(26)46(49)50)52-32-14-8-22(16-28(32)38)36(42,43)44/h7-20,33-34H,5-6H2,1-4H3
InChI Key:
GACIFUHCEOWWFK-UHFFFAOYSA-N
SMILES:
CCC(C(c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)SSC(c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C(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:
836.098g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
837.67g/mol
Monoisotopic Mass:
836.098g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
13.1
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