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Home > Nitro Compounds > 866157-18-8
866157-18-8 | 9-(4-methylbenzenesulfonyl)-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene
CAS No: 866157-18-8 Catalog No: AG00IT8I MDL No:MFCD05669949
Product Description
Catalog Number:
AG00IT8I
Chemical Name:
9-(4-methylbenzenesulfonyl)-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene
CAS Number:
866157-18-8
Molecular Formula:
C20H16N2O5S
Molecular Weight:
396.4164
MDL Number:
MFCD05669949
IUPAC Name:
5-(4-methylphenyl)sulfonyl-8-nitro-6H-benzo[b][1,4]benzoxazepine
InChI:
InChI=1S/C20H16N2O5S/c1-14-6-9-17(10-7-14)28(25,26)21-13-15-12-16(22(23)24)8-11-19(15)27-20-5-3-2-4-18(20)21/h2-12H,13H2,1H3
InChI Key:
DBDGVNWWGUHENK-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1Cc2cc(ccc2Oc2c1cccc2)[N+](=O)[O-]
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.078g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.417g/mol
Monoisotopic Mass:
396.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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