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CAS 1195768-19-4
PharmaCompass
CAS 1195768-19-4
Also known as: Methyl 3-(2,6-difluorophenylsulfonamido)-2-fluorobenzoate, 1195768-19-4, Ak160991, Methyl 3-((2,6-difluorophenyl)sulfonamido)-2-fluorobenzoate, Schembl1127264, Molport-028-745-438
Molecular Formula
C14H10F3NO4S
Molecular Weight
345.292  g/mol
InChI Key
COSCWKICERLCEK-UHFFFAOYSA-N

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. Methyl 3-(2,6-difluorophenylsulfonamido)-2-fluorobenzoate

2. 1195768-19-4

3. Ak160991

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

5. Schembl1127264

6. Molport-028-745-438

7. Ks-00000sk8

8. Mfcd18447698

9. Zinc95912911

10. Akos024463628

11. Ds-9827

12. Ax8293997

13. St24047763

14. 3-{[(2,6-difluoropheyl)sulfonyl]a Mino}-2-fluorabenzoate

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

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

2.3 Create Date
2012-08-19
3 Chemical and Physical Properties
Molecular Weight 345.292 g/mol
Molecular Formula C14H10F3NO4S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass345.028 g/mol
Monoisotopic Mass345.028 g/mol
Topological Polar Surface Area80.8 A^2
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
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