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88122-80-9 | 1,3-Dithiolane-4-methanol, 2-butyl-, 3,5-dinitrobenzoate, trans-
CAS No: 88122-80-9 Catalog No: AG004FSF MDL No:
Product Description
Catalog Number:
AG004FSF
Chemical Name:
1,3-Dithiolane-4-methanol, 2-butyl-, 3,5-dinitrobenzoate, trans-
CAS Number:
88122-80-9
Molecular Formula:
C15H20N2O7S2
Molecular Weight:
404.4585
IUPAC Name:
[(2R,4R)-2-butyl-1,3-dithiolan-4-yl]methanol;3,5-dinitrobenzoic acid
InChI:
InChI=1S/C8H16OS2.C7H4N2O6/c1-2-3-4-8-10-6-7(5-9)11-8;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h7-9H,2-6H2,1H3;1-3H,(H,10,11)/t7-,8-;/m1./s1
InChI Key:
PVCGLVDXVIPNDP-SCLLHFNJSA-N
SMILES:
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].CCCC[C@@H]1SC[C@H](S1)CO
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
404.071g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
404.452g/mol
Monoisotopic Mass:
404.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
200A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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