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Home > Nitro Compounds > 2060048-87-3
2060048-87-3 | 6-nitro-3,4-dihydrospiro[1-benzopyran-2,4'-[1lambda6]thiane]-1',1',4-trione
CAS No: 2060048-87-3 Catalog No: AG01BOXB MDL No:MFCD30499689
Product Description
Catalog Number:
AG01BOXB
Chemical Name:
6-nitro-3,4-dihydrospiro[1-benzopyran-2,4'-[1lambda6]thiane]-1',1',4-trione
CAS Number:
2060048-87-3
Molecular Formula:
C13H13NO6S
Molecular Weight:
311.3104
MDL Number:
MFCD30499689
IUPAC Name:
6-nitro-1',1'-dioxospiro[3H-chromene-2,4'-thiane]-4-one
InChI:
InChI=1S/C13H13NO6S/c15-11-8-13(3-5-21(18,19)6-4-13)20-12-2-1-9(14(16)17)7-10(11)12/h1-2,7H,3-6,8H2
InChI Key:
WITZBFYQHAIBQK-UHFFFAOYSA-N
SMILES:
O=C1CC2(CCS(=O)(=O)CC2)Oc2c1cc(cc2)[N+](=O)[O-]
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.046g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.308g/mol
Monoisotopic Mass:
311.046g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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