Benzo[d]thiazole-6-sulfonic acid | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry | PharmaCompass.com

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2D Structure

Also known as: Benzo[d]thiazole-6-sulfonic acid, 145708-16-3, 6-benzothiazolesulfonic acid, Benzo[d]thiazole-6-sulfonicacid, Benzothiazole-6-sulfonic acid, Benzothiazoline-6-sulfonic acid

Molecular Formula

C₇H₅NO₃S₂

Molecular Weight

215.3 g/mol

InChI Key

UGDMYHVETQRVGB-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-benzothiazole-6-sulfonic acid

2.1.2 InChI

InChI=1S/C7H5NO3S2/c9-13(10,11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,(H,9,10,11)

2.1.3 InChI Key

UGDMYHVETQRVGB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1S(=O)(=O)O)SC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Benzo[d]thiazole-6-sulfonic Acid

2. 145708-16-3

3. 6-benzothiazolesulfonic Acid

4. Benzo[d]thiazole-6-sulfonicacid

5. Benzothiazole-6-sulfonic Acid

6. Benzothiazoline-6-sulfonic Acid

7. Schembl1144922

8. Dtxsid20559803

9. Ugdmyhvetqrvgb-uhfffaoysa-n

10. Vfa70816

11. Mfcd18451885

12. Akos016846108

13. Bs-15799

14. D82668

15. En300-7501641

16. Q27458254

17. Z1269222703

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₃S₂
Molecular Weight	215.3 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	104
Heavy Atom Count	13
Formal Charge	0
Complexity	285
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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