CAS 80036-89-1

1 2D Structure

CAS 80036-89-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-amino-5-ethylsulfonyl-2-methoxybenzoate

2.1.2 InChI

InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3

2.1.3 InChI Key

BBWJVKZAKHIKRQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)OC)OC)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 80036-89-1

2. Methyl 4-amino-5-ethylsulfonyl-2-methoxybenzoate

3. Methyl 4-amino-5-(ethylsulphonyl)-2-methoxybenzoate

4. Methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate

5. Mfcd07787259

6. 2-methoxy-4-amino-5-ethsulfonyl Benzoic Acid Methyl Ester

7. Schembl12070949

8. Dtxsid00512653

9. Bcp22950

10. Ac2435

11. Zinc16123605

12. Akos015843676

13. Ac-6118

14. Ps-7264

15. Sy042588

16. Ft-0645038

17. A839813

18. Methyl4-amino-5-(ethylsulfonyl)-2-methoxybenzoate

19. 2-methoxyl-4-amino-5-ethylsulfonyl Methyl Benzoate

20. J-522301

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅NO₅S
Molecular Weight	273.31 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	273.06709375 g/mol
Monoisotopic Mass	273.06709375 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	389
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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