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Also known as: 1195768-19-4, Methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate, Methyl 3-((2,6-difluorophenyl)sulfonamido)-2-fluorobenzoate, Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester, Schembl1127264, Dtxsid001139020
Molecular Formula
C14H10F3NO4S
Molecular Weight
345.30  g/mol
InChI Key
COSCWKICERLCEK-UHFFFAOYSA-N

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 Weight 345.30 g/mol
Molecular Formula C14H10F3NO4S
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass345.02826346 g/mol
Monoisotopic Mass345.02826346 g/mol
Topological Polar Surface Area80.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity515
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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