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CAS 66074-00-8

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Also known as: 66074-00-8, 3,4-bis(phenylsulfonyl)furoxan, 1,2,5-oxadiazole, 3,4-bis(phenylsulfonyl)-, 2-oxide, 3,4-bis(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium, Chembl299112, Mfcd29042396

Molecular Formula

C₁₄H₁₀N₂O₆S₂

Molecular Weight

366.4 g/mol

InChI Key

PLIHJANRRMFJCC-UHFFFAOYSA-N

1 2D Structure

CAS 66074-00-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-bis(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium

2.1.2 InChI

InChI=1S/C14H10N2O6S2/c17-16-14(24(20,21)12-9-5-2-6-10-12)13(15-22-16)23(18,19)11-7-3-1-4-8-11/h1-10H

2.1.3 InChI Key

PLIHJANRRMFJCC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=NO[N+](=C2S(=O)(=O)C3=CC=CC=C3)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 66074-00-8

2. 3,4-bis(phenylsulfonyl)furoxan

3. 1,2,5-oxadiazole, 3,4-bis(phenylsulfonyl)-, 2-oxide

4. 3,4-bis(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium

5. Chembl299112

6. Mfcd29042396

7. Schembl1460605

8. Dtxsid20496704

9. Bcp30768

10. Ac8997

11. Bdbm50324369

12. Zinc29489346

13. 3,4-bis-benzenesulfonyl-furazan 2-oxide

14. As-77350

15. Sy253266

16. 3,4-bis(phenylsulfonyl)-1,2,5-oxadiazole2-oxide

17. 3,4-bis(phenylsulphonyl)-1,2,5-oxadiazole 2-oxide

18. 3,4-di(benzenesulfonyl)-2-oxo-1,2,5lambda~5~-oxadiazole

19. 3,4-bis(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide Pound>>1,2,5-oxadiazole, 3,4-bis(phenylsulfonyl)-, 2-oxide

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀N₂O₆S₂
Molecular Weight	366.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	365.99802839 g/mol
Monoisotopic Mass	365.99802839 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	627
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	1

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