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88465-17-2 | Disulfide, (4-chlorophenyl)methyl5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl
CAS No: 88465-17-2 Catalog No: AG004BVY MDL No:
Product Description
Catalog Number:
AG004BVY
Chemical Name:
Disulfide, (4-chlorophenyl)methyl5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl
CAS Number:
88465-17-2
Molecular Formula:
C40H22Cl4F6N2O6S2
Molecular Weight:
946.5449
IUPAC Name:
1-[(4-chlorophenyl)methyl]-3-[[3-[(4-chlorophenyl)methyl]-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene
InChI:
InChI=1S/C40H22Cl4F6N2O6S2/c41-27-7-1-21(2-8-27)13-23-15-29(57-33-11-5-25(17-31(33)43)39(45,46)47)19-35(37(23)51(53)54)59-60-36-20-30(58-34-12-6-26(18-32(34)44)40(48,49)50)16-24(38(36)52(55)56)14-22-3-9-28(42)10-4-22/h1-12,15-20H,13-14H2
InChI Key:
PUKBIILKGLETHJ-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Cc1cc(Oc2ccc(cc2Cl)C(F)(F)F)cc(c1[N+](=O)[O-])SSc1cc(Oc2ccc(cc2Cl)C(F)(F)F)cc(c1[N+](=O)[O-])Cc1ccc(cc1)Cl
Properties
Complexity:
1300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
945.955g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
946.534g/mol
Monoisotopic Mass:
943.958g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.9
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