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88122-60-5 | 1,3-Dithiolane-4-methanol, 2-propyl-, 3,5-dinitrobenzoate, cis-
CAS No: 88122-60-5 Catalog No: AG004FSN MDL No:
Product Description
Catalog Number:
AG004FSN
Chemical Name:
1,3-Dithiolane-4-methanol, 2-propyl-, 3,5-dinitrobenzoate, cis-
CAS Number:
88122-60-5
Molecular Formula:
C14H18N2O7S2
Molecular Weight:
390.4319
IUPAC Name:
3,5-dinitrobenzoic acid;[(2R,4S)-2-propyl-1,3-dithiolan-4-yl]methanol
InChI:
InChI=1S/C7H4N2O6.C7H14OS2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-3-7-9-5-6(4-8)10-7/h1-3H,(H,10,11);6-8H,2-5H2,1H3/t;6-,7+/m.0/s1
InChI Key:
FPCNAAHGNVMUSH-HLISZSCWSA-N
SMILES:
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].CCC[C@@H]1SC[C@@H](S1)CO
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
390.056g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
390.425g/mol
Monoisotopic Mass:
390.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
200A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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