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Home > Nitro Compounds > 265998-18-3
265998-18-3 | Benzenethiol, 4-[2-[2,5-dinitro-4-(2-phenylethynyl)phenyl]ethynyl]-
CAS No: 265998-18-3 Catalog No: AG002TU4 MDL No:
Product Description
Catalog Number:
AG002TU4
Chemical Name:
Benzenethiol, 4-[2-[2,5-dinitro-4-(2-phenylethynyl)phenyl]ethynyl]-
CAS Number:
265998-18-3
Molecular Formula:
C22H12N2O4S
Molecular Weight:
400.4067
IUPAC Name:
4-[2-[2,5-dinitro-4-(2-phenylethynyl)phenyl]ethynyl]benzenethiol
InChI:
InChI=1S/C22H12N2O4S/c25-23(26)21-15-19(11-7-17-8-12-20(29)13-9-17)22(24(27)28)14-18(21)10-6-16-4-2-1-3-5-16/h1-5,8-9,12-15,29H
InChI Key:
DDCANIOOXMKQKL-UHFFFAOYSA-N
SMILES:
Sc1ccc(cc1)C#Cc1cc([N+](=O)[O-])c(cc1[N+](=O)[O-])C#Cc1ccccc1
Properties
Complexity:
733
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.052g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
400.408g/mol
Monoisotopic Mass:
400.052g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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