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Home > Nitro Compounds > 69737-96-8
69737-96-8 | Benzenecarbothioic acid, 4-nitro-, S-(4-nitrophenyl) ester
CAS No: 69737-96-8 Catalog No: AG005ID4 MDL No:
Product Description
Catalog Number:
AG005ID4
Chemical Name:
Benzenecarbothioic acid, 4-nitro-, S-(4-nitrophenyl) ester
CAS Number:
69737-96-8
Molecular Formula:
C13H8N2O5S
Molecular Weight:
304.2780
IUPAC Name:
S-(4-nitrophenyl) 4-nitrobenzenecarbothioate
InChI:
InChI=1S/C13H8N2O5S/c16-13(9-1-3-10(4-2-9)14(17)18)21-12-7-5-11(6-8-12)15(19)20/h1-8H
InChI Key:
HOIFMMNMBSARSX-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])Sc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.015g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
304.276g/mol
Monoisotopic Mass:
304.015g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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