120279-26-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

2.1.2 InChI

InChI=1S/C8H11NO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4,6,10H,2H2,1H3,(H2,9,13,14)

2.1.3 InChI Key

ZXSUWHJGLUHKPC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 120279-26-7

2. 5,6-dihydro-4h-4-hydroxy-6-methyl Thieno [2,3,b] Thiopyran-2-sulfonamide-7,7-dioxide

3. 4-hydroxy-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[2,3-b]thiopyran-2-sulfonamide

4. 4h-thieno[2,3-b]thiopyran-2-sulfonamide,5,6-dihydro-4-hydroxy-6-methyl-, 7,7-dioxide

5. 5,6-dihydro-4-hydroxy-6-methyl-4h-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide

6. Schembl2348864

7. Dtxsid80559768

8. Akos015898688

9. Ft-0659484

10. A804481

11. 4-hydroxy-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda~6~-thieno[2,3-b]thiopyran-2-sulfonamide

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁NO₅S₃
Molecular Weight	297.4 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	160
Heavy Atom Count	17
Formal Charge	0
Complexity	502
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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