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1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole - >95.0%, high purity , CAS No.23249-95-8
Basic Description
Synonyms
AKOS015962369 | C2011 | 4-(5-Sulfanylidene-2,5-dihydro-1H-tetrazol-1-yl)benzoic acid | BS-43950 | AC-16638 | EC 680-188-4 | Benzoic acid, 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)- | 1-(4-Carboxyphenyl)-1H-tetrazole-5-thiol | D89478 | 4-(5-sulfanylidene-2
Specifications & Purity
≥95%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Tetrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenyltetrazoles and derivatives
Alternative Parents
Benzoic acids Benzoyl derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyltetrazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504767464
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767464
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)
InChIKey
GDVFHEXRJFFDDB-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C(=O)O)N2C(=S)N=NN2
Isomeric SMILES
C1=CC(=CC=C1C(=O)O)N2C(=S)N=NN2
PubChem CID
13651022
Molecular Weight
222.22
Reaxy-Rn
18741230
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air sensitive
Molecular Weight
222.230 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
222.021 Da
Monoisotopic Mass
222.021 Da
Topological Polar Surface Area
109.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
312.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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B2219361