CAS 1195768-19-4

1 2D Structure

CAS 1195768-19-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate

2.1.2 InChI

InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3

2.1.3 InChI Key

COSCWKICERLCEK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=C(C(=CC=C1)NS(=O)(=O)C2=C(C=CC=C2F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1195768-19-4

2. Methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate

3. Methyl 3-((2,6-difluorophenyl)sulfonamido)-2-fluorobenzoate

4. Benzoic Acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, Methyl Ester

5. Schembl1127264

6. Dtxsid001139020

7. Amy30053

8. Methyl 3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorobenzoate

9. Methyl 3-{[(2,6-difluoropheyl)sulfonyl]amino}-2-fluorabenzoate

10. Mfcd18447698

11. Zinc95912911

12. Akos024463628

13. Ds-9827

14. Cs-0150888

15. F11967

16. A892542

17. Methyl3-(2,6-difluorophenylsulfonamido)-2-fluorobenzoate

18. Methyl 3-(2,6-difluorobenzenesulfonamido)-2-fluorobenzoate

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀F₃NO₄S
Molecular Weight	345.30 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	345.02826346 g/mol
Monoisotopic Mass	345.02826346 g/mol
Topological Polar Surface Area	80.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	515
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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