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88122-81-0 | 1,3-Dithiolane-4-methanol, 2-pentyl-, 3,5-dinitrobenzoate, trans-
CAS No: 88122-81-0 Catalog No: AG004DWR MDL No:
Product Description
Catalog Number:
AG004DWR
Chemical Name:
1,3-Dithiolane-4-methanol, 2-pentyl-, 3,5-dinitrobenzoate, trans-
CAS Number:
88122-81-0
Molecular Formula:
C16H22N2O7S2
Molecular Weight:
418.4851
IUPAC Name:
3,5-dinitrobenzoic acid;[(2R,4R)-2-pentyl-1,3-dithiolan-4-yl]methanol
InChI:
InChI=1S/C9H18OS2.C7H4N2O6/c1-2-3-4-5-9-11-7-8(6-10)12-9;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h8-10H,2-7H2,1H3;1-3H,(H,10,11)/t8-,9-;/m1./s1
InChI Key:
SWJUHRPWYOPIIQ-VTLYIQCISA-N
SMILES:
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].CCCCC[C@@H]1SC[C@H](S1)CO
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
418.087g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
418.479g/mol
Monoisotopic Mass:
418.087g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
200A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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