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23249-95-8 | Benzoic acid, 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
CAS No: 23249-95-8 Catalog No: AG002MOB MDL No:
Product Description
Catalog Number:
AG002MOB
Chemical Name:
Benzoic acid, 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
CAS Number:
23249-95-8
Molecular Formula:
C8H6N4O2S
Molecular Weight:
222.2238
IUPAC Name:
4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid
InChI:
InChI=1S/C8H6N4O2S/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)
InChI Key:
GDVFHEXRJFFDDB-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)n1[nH]nnc1=S
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.021g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.222g/mol
Monoisotopic Mass:
222.021g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Self-assembly and characterization of a novel 2D network polymer containing a 60-membered organotin macrocycle. | Inorganic chemistry 20080818 |
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