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Home > Nitro Compounds > 88428-04-0
88428-04-0 | 2H-1,3-Thiazine, 3-(hexadecylsulfonyl)tetrahydro-2-(nitromethylene)-
CAS No: 88428-04-0 Catalog No: AG004HND MDL No:
Product Description
Catalog Number:
AG004HND
Chemical Name:
2H-1,3-Thiazine, 3-(hexadecylsulfonyl)tetrahydro-2-(nitromethylene)-
CAS Number:
88428-04-0
Molecular Formula:
C21H40N2O4S2
Molecular Weight:
448.6833
IUPAC Name:
3-hexadecylsulfonyl-2-(nitromethylidene)-1,3-thiazinane
InChI:
InChI=1S/C21H40N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29(26,27)22-17-16-18-28-21(22)20-23(24)25/h20H,2-19H2,1H3
InChI Key:
XTOWDUSVVGBUNQ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCS(=O)(=O)N1CCCSC1=C[N+](=O)[O-]
Properties
Complexity:
568
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
448.243g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
448.681g/mol
Monoisotopic Mass:
448.243g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
8.1
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