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Also known as: 80036-89-1, Methyl 4-amino-5-ethylsulfonyl-2-methoxybenzoate, Methyl 4-amino-5-(ethylsulphonyl)-2-methoxybenzoate, Methyl 4-amino-5-(ethanesulfonyl)-2-methoxybenzoate, Mfcd07787259, 2-methoxy-4-amino-5-ethsulfonyl benzoic acid methyl ester
Molecular Formula
C11H15NO5S
Molecular Weight
273.31  g/mol
InChI Key
BBWJVKZAKHIKRQ-UHFFFAOYSA-N

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 Weight 273.31 g/mol
Molecular Formula C11H15NO5S
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass273.06709375 g/mol
Monoisotopic Mass273.06709375 g/mol
Topological Polar Surface Area104 Ų
Heavy Atom Count18
Formal Charge0
Complexity389
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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