CAS 881677-11-8

1 2D Structure

CAS 881677-11-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde

2.1.2 InChI

InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H

2.1.3 InChI Key

IXCSYEVJOAWXRH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=CC(=CN2S(=O)(=O)C3=CN=CC=C3)C=O)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 881677-11-8

2. 1h-pyrrole-3-carboxaldehyde, 5-(2-fluorophenyl)-1-(3-pyridinylsulfonyl)-

3. 5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde

4. 5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1h-pyrrole-3-carbaldehyde

5. 5-(2-fluorophenyl)-1-[(pyridin-3-yl)sulfonyl]-1h-pyrrole-3-carboxaldehyde

6. Vonoprazan Impurity 14

7. Ec 807-719-6

8. Schembl193905

9. Amy1825

10. Dtxsid401155353

11. Mfcd11875978

12. Zinc96304519

13. 5-(2-fluorophenyl)-1-(3-pyridinylsulfonyl)-1h-pyrrole-3-carboxaldehyde

14. Sb18162

15. Ac-29286

16. Ds-19698

17. Cs-0160769

18. Ft-0701322

19. C76907

20. A854835

21. 5-(2-fluorophenyl)-1-(3-pyridylsulfonyl)-1h-pyrrole-3-carbaldehyde

2.3 Create Date

2014-11-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₁FN₂O₃S
Molecular Weight	330.3 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	330.04744155 g/mol
Monoisotopic Mass	330.04744155 g/mol
Topological Polar Surface Area	77.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	522
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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