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CHEMISTRY

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Also known as: 66242-82-8, 5-mercapto-1h-tetrazole-1-methanesulfonic acid disodium salt, Mfcd01311032, Akos015951375, Ac-7601, Db-054890

Molecular Formula

C₂H₂N₄Na₂O₃S₂

Molecular Weight

240.18 g/mol

InChI Key

FKYPSXIAUQQHJC-UHFFFAOYSA-L

CAS 66242-82-8

1 2D Structure

CAS 66242-82-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;(5-sulfidotetrazol-1-yl)methanesulfonate

2.1.2 InChI

InChI=1S/C2H4N4O3S2.2Na/c7-11(8,9)1-6-2(10)3-4-5-6;;/h1H2,(H,3,5,10)(H,7,8,9);;/q;2*+1/p-2

2.1.3 InChI Key

FKYPSXIAUQQHJC-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C(N1C(=NN=N1)[S-])S(=O)(=O)[O-].[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 66242-82-8

2. 5-mercapto-1h-tetrazole-1-methanesulfonic Acid Disodium Salt

3. Mfcd01311032

4. Akos015951375

5. Ac-7601

6. Db-054890

7. A835383

8. Disodium (5-sulfido-1-tetrazolyl)methanesulfonate

9. Disodium;(5-sulfidotetrazol-1-yl)methanesulfonate

10. W-104768

11. 5-mercapto-1h-tetrazole-1-methane-sulfonic Acid Disodium Salt

12. Disodium (5-sulfanidyl-1,2,3,4-tetrazol-1-yl)methanesulfonate

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₂H₂N₄Na₂O₃S₂
Molecular Weight	240.18 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	239.93637085 g/mol
Monoisotopic Mass	239.93637085 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	209
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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